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N-[3-(1H-imidazol-2-yl)propyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
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ChemBase ID:
420078
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Molecular Formular:
C19H21N5O
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Molecular Mass:
335.40294
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Monoisotopic Mass:
335.17461032
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SMILES and InChIs
SMILES:
c12c(nc(nc1COc1c(C2)cccc1)C)NCCCc1ncc[nH]1
Canonical SMILES:
Cc1nc(NCCCc2ncc[nH]2)c2c(n1)COc1c(C2)cccc1
InChI:
InChI=1S/C19H21N5O/c1-13-23-16-12-25-17-6-3-2-5-14(17)11-15(16)19(24-13)22-8-4-7-18-20-9-10-21-18/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,20,21)(H,22,23,24)
InChIKey:
GWVZSMFPKXTXQM-UHFFFAOYSA-N
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Cite this record
CBID:420078 http://www.chembase.cn/molecule-420078.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-(1H-imidazol-2-yl)propyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
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IUPAC Traditional name
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N-[3-(1H-imidazol-2-yl)propyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
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Synonyms
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N-[3-(1H-imidazol-2-yl)propyl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine
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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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13.758219
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.5567203
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LogD (pH = 7.4)
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2.4827724
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Log P
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2.7368987
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Molar Refractivity
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98.4356 cm3
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Polarizability
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36.43665 Å3
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Polar Surface Area
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75.72 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.24
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LOG S
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-4.67
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Polar Surface Area
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75.72 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent