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3-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
360116
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Molecular Formular:
C16H16N6O2
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Molecular Mass:
324.33724
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Monoisotopic Mass:
324.13347378
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SMILES and InChIs
SMILES:
c12c(nc(nc1COc1c(C2)cccc1)C)NCc1[nH]c(=O)[nH]n1
Canonical SMILES:
Cc1nc(NCc2n[nH]c(=O)[nH]2)c2c(n1)COc1c(C2)cccc1
InChI:
InChI=1S/C16H16N6O2/c1-9-18-12-8-24-13-5-3-2-4-10(13)6-11(12)15(19-9)17-7-14-20-16(23)22-21-14/h2-5H,6-8H2,1H3,(H,17,18,19)(H2,20,21,22,23)
InChIKey:
FGEDAPCAHRGTDL-UHFFFAOYSA-N
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Cite this record
CBID:360116 http://www.chembase.cn/molecule-360116.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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5-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
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Synonyms
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5-{[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.414632
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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2.3164823
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LogD (pH = 7.4)
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2.3440263
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Log P
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2.3834505
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Molar Refractivity
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88.6933 cm3
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Polarizability
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32.49872 Å3
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Polar Surface Area
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100.53 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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0.43
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LOG S
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-3.04
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Polar Surface Area
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108.58 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent