14-(6-methoxypyridin-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 363003
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C17H16N4O2/c1-23-16-6-5-11(9-19-16)12-8-15(22)18-10-13-17(12)21-7-3-2-4-14(21)20-13/h2-7,9,12H,8,10H2,1H3,(H,18,22)
• InChIKey: PCLQBSKBIQVCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(6-methoxypyridin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(6-methoxypyridin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(6-methoxypyridin-3-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.646017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21686451
• LogD (pH = 7.4): 0.56612694
• Log P: 0.5732833
• 摩尔折射率: 85.8142 cm^3
• 极化性: 32.34854 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.09
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2