6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 638075
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncc(C(=O)N(C)C)cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NCc1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C19H22N4O/c1-12-13(2)22-17-7-5-14(9-16(12)17)10-20-18-8-6-15(11-21-18)19(24)23(3)4/h5-9,11,22H,10H2,1-4H3,(H,20,21)
• InChIKey: CWJKKSNPZOWYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 17.538315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5392087
• LogD (pH = 7.4): 2.655301
• Log P: 2.6570194
• 摩尔折射率: 99.1702 cm^3
• 极化性: 37.261353 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4