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

• ChemBase编号: 587291
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)N)c1)C)C
• Canonical SMILES: NC(=O)c1ccnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H18N4O/c1-10-11(2)21-15-4-3-12(7-14(10)15)9-20-16-8-13(17(18)22)5-6-19-16/h3-8,21H,9H2,1-2H3,(H2,18,22)(H,19,20)
• InChIKey: CIJQCSGKIDBGPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872248
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.11925
• LogD (pH = 7.4): 2.208394
• Log P: 2.2096672
• 摩尔折射率: 89.3768 cm^3
• 极化性: 33.571922 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: 2.79
• LOG S: -3.73
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4