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

• ChemBase编号: 394073
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C17H16N4O2/c1-23-17-11(5-4-7-18-17)12-9-15(22)19-10-13-16(12)21-8-3-2-6-14(21)20-13/h2-8,12H,9-10H2,1H3,(H,19,22)
• InChIKey: RJKAAYMWJSVHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-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-(2-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-(2-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: 13.647001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21728909
• LogD (pH = 7.4): 0.5661414
• Log P: 0.5732833
• 摩尔折射率: 85.8142 cm^3
• 极化性: 32.34867 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: 0.35
• LOG S: -3.06
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2