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

• ChemBase编号: 418498
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C16H15N5O2/c1-23-16-18-7-10(8-19-16)11-6-14(22)17-9-12-15(11)21-5-3-2-4-13(21)20-12/h2-5,7-8,11H,6,9H2,1H3,(H,17,22)
• InChIKey: SJNOEILBXACEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-methoxypyrimidin-5-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-methoxypyrimidin-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-methoxypyrimidin-5-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: 13.432642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40372992
• LogD (pH = 7.4): -0.055367384
• Log P: -0.048226118
• 摩尔折射率: 84.2679 cm^3
• 极化性: 31.483593 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.7
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 2