2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase编号: 563816
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccc(C(=O)N)c1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C19H22N4O/c1-4-16-12(3)15-8-11(2)7-14(18(15)23-16)10-22-17-9-13(19(20)24)5-6-21-17/h5-9,23H,4,10H2,1-3H3,(H2,20,24)(H,21,22)
• InChIKey: HXQVDCPJKGDDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC传统名: 2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide
• 别名: 2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.872126
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1553185
• LogD (pH = 7.4): 3.2443397
• Log P: 3.245611
• 摩尔折射率: 98.942 cm^3
• 极化性: 37.182247 Å^3
• 极化表面积: 83.8 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: 2
• 质子供体: 3
• Log P: 3.78
• LOG S: -4.78
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5