2-(pyridin-3-yl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrimidin-4-ol

• ChemBase编号: 434445
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2c(nc(nc2)c2cnccc2)O)C1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCc2c(C1)c1ccccc1[nH]2)c1cccnc1
• InChI: InChI=1S/C21H17N5O2/c27-20-15(11-23-19(25-20)13-4-3-8-22-10-13)21(28)26-9-7-18-16(12-26)14-5-1-2-6-17(14)24-18/h1-6,8,10-11,24H,7,9,12H2,(H,23,25,27)
• InChIKey: GHHCTHKXERKOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-3-yl)-5-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrimidin-4-ol
• 别名: 2-pyridin-3-yl-5-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.738416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9534009
• LogD (pH = 7.4): 2.96108
• Log P: 2.9613764
• 摩尔折射率: 116.1393 cm^3
• 极化性: 40.955414 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2