N-cyclopropyl-2-ethoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 443544
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H20N4O2/c1-3-22-15-13(5-4-8-18-15)16(21)20(12-6-7-12)11-14-17-9-10-19(14)2/h4-5,8-10,12H,3,6-7,11H2,1-2H3
• InChIKey: CSINECJWSNLDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethoxy-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-cyclopropyl-2-ethoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66707706
• LogD (pH = 7.4): 1.1979194
• Log P: 1.2155702
• 摩尔折射率: 83.3005 cm^3
• 极化性: 31.451958 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.18
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6