6-[methyl(pyridin-3-ylmethyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 501828
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-23(11-13-5-4-8-20-10-13)19-21-16-12-25-17-7-3-2-6-14(17)9-15(16)18(24)22-19/h2-8,10H,9,11-12H2,1H3,(H,21,22,24)
• InChIKey: YPTDFSRRWBDNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methyl(pyridin-3-ylmethyl)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-[methyl(pyridin-3-ylmethyl)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-[methyl(pyridin-3-ylmethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.975491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7161318
• LogD (pH = 7.4): 1.7403213
• Log P: 1.750915
• Molar Refractivity: 95.2913 cm^3
• Polarizability: 35.800686 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -1.96
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3