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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

ChemBase ID: 360116
Molecular Formular: C16H16N6O2
Molecular Mass: 324.33724
Monoisotopic Mass: 324.13347378
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

Cite this record

CBID:360116 http://www.chembase.cn/molecule-360116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16762942 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.414632  H Acceptors
H Donor LogD (pH = 5.5) 2.3164823 
LogD (pH = 7.4) 2.3440263  Log P 2.3834505 
Molar Refractivity 88.6933 cm3 Polarizability 32.49872 Å3
Polar Surface Area 100.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.43  LOG S -3.04 
Polar Surface Area 108.58 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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