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

• ChemBase编号: 377289
• 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)CNC(=O)c1cnc(cc1)N)C)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H18N4O/c1-10-11(2)21-15-5-3-12(7-14(10)15)8-20-17(22)13-4-6-16(18)19-9-13/h3-7,9,21H,8H2,1-2H3,(H2,18,19)(H,20,22)
• InChIKey: KMYYESWPQGRIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624774
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9431679
• LogD (pH = 7.4): 2.1286244
• Log P: 2.1316392
• 摩尔折射率: 88.7801 cm^3
• 极化性: 33.572193 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.22
• LOG S: -4.1
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3