2-(2-{[2-(1H-indol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 313588
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N5O2/c26-19(27)13-5-8-21-18(11-13)17-7-10-23-20(25-17)22-9-6-14-12-24-16-4-2-1-3-15(14)16/h1-5,7-8,10-12,24H,6,9H2,(H,26,27)(H,22,23,25)
• InChIKey: QDPAZMGODHSXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(1H-indol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(1H-indol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(1H-indol-3-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6767666
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2645683
• LogD (pH = 7.4): -0.17494981
• Log P: 2.8116703
• 摩尔折射率: 102.8077 cm^3
• 极化性: 40.479195 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.16
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6