N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 712998
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)c1c(nccc1)NC)C
• Canonical SMILES: CNc1ncccc1C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C18H20N4O/c1-12-13-7-4-5-9-15(13)21-16(12)11-22(3)18(23)14-8-6-10-20-17(14)19-2/h4-10,21H,11H2,1-3H3,(H,19,20)
• InChIKey: CQMWTRCTNPKLQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8106315
• LogD (pH = 7.4): 3.0238566
• Log P: 3.0274591
• 摩尔折射率: 93.898 cm^3
• 极化性: 35.50116 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: 2.89
• LOG S: -3.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4