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

• ChemBase编号: 589004
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1c(C(=O)N)ccc(n1)C)C)C
• Canonical SMILES: Cc1ccc(c(n1)NCc1ccc2c(c1)c(C)c([nH]2)C)C(=O)N
• InChI: InChI=1S/C18H20N4O/c1-10-4-6-14(17(19)23)18(21-10)20-9-13-5-7-16-15(8-13)11(2)12(3)22-16/h4-8,22H,9H2,1-3H3,(H2,19,23)(H,20,21)
• InChIKey: YGHWGJJXCLIRNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.086624
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.339019
• LogD (pH = 7.4): 2.9716446
• Log P: 2.9910374
• 摩尔折射率: 93.9683 cm^3
• 极化性: 35.340065 Å^3
• 极化表面积: 83.8 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: 3
• Log P: 3.92
• LOG S: -4.8
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4