6-{[(2-aminopyridin-3-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 760610
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H17N5O2/c19-16-12(5-3-7-20-16)9-21-18-22-14-10-25-15-6-2-1-4-11(15)8-13(14)17(24)23-18/h1-7H,8-10H2,(H2,19,20)(H2,21,22,23,24)
• InChIKey: QKJCRCGFRXFLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2-aminopyridin-3-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-{[(2-aminopyridin-3-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-{[(2-aminopyridin-3-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.012352
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.91721773
• LogD (pH = 7.4): 1.2388419
• Log P: 1.2544705
• Molar Refractivity: 95.0105 cm^3
• Polarizability: 35.108757 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.56
• LOG S: -2.98
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 3