N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 665575
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)c1cc(ncc1)NC)C
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCc1c(C)[nH]c2c1cc(C#N)cc2
• InChI: InChI=1S/C19H19N5O/c1-12-15(16-9-13(11-20)3-4-17(16)24-12)6-8-23-19(25)14-5-7-22-18(10-14)21-2/h3-5,7,9-10,24H,6,8H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: QPUGGGMGUFWULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.326009
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9673017
• LogD (pH = 7.4): 2.0632956
• Log P: 2.0646791
• 摩尔折射率: 99.7089 cm^3
• 极化性: 37.31918 Å^3
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.38
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 5