2-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 357711
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)C2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H17N5O2/c27-20(28)13-5-8-22-18(11-13)17-6-9-23-21(25-17)26-10-7-15-14-3-1-2-4-16(14)24-19(15)12-26/h1-6,8-9,11,24H,7,10,12H2,(H,27,28)
• InChIKey: UKUNROLOMWLXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6397703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5707396
• LogD (pH = 7.4): 0.1312569
• Log P: 3.2119482
• 摩尔折射率: 105.4746 cm^3
• 极化性: 41.5856 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.85
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3