N,N-dimethyl-6-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 849292
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1ncc(C(=O)N(C)C)cc1)C
• Canonical SMILES: Cc1cc(CNc2ccc(cn2)C(=O)N(C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-12-8-16(19-17(9-12)13(2)14(3)23-19)11-22-18-7-6-15(10-21-18)20(25)24(4)5/h6-10,23H,11H2,1-5H3,(H,21,22)
• InChIKey: XBWUMTINSWBZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 17.485197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0527892
• LogD (pH = 7.4): 3.1687253
• Log P: 3.1704407
• 摩尔折射率: 104.2114 cm^3
• 极化性: 39.02725 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: 2.88
• LOG S: -4.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4