N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 379354
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2cc(ncc2)NC)cccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H19N5O/c1-13-20-9-10-23(13)16-6-4-3-5-15(16)12-22-18(24)14-7-8-21-17(11-14)19-2/h3-11H,12H2,1-2H3,(H,19,21)(H,22,24)
• InChIKey: YUCRHXCPEMTGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.301296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46056893
• LogD (pH = 7.4): 1.3728747
• Log P: 1.5078278
• 摩尔折射率: 105.3852 cm^3
• 极化性: 35.526257 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.77
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5