N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-propylpyridine-4-carboxamide

• ChemBase编号: 831272
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1cc(ncc1)CCC)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C16H22N4O/c1-4-6-14-11-13(7-8-17-14)16(21)19(3)12-15-18-9-10-20(15)5-2/h7-11H,4-6,12H2,1-3H3
• InChIKey: ZHAWHIULYDPKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-propylpyridine-4-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-propylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0462216
• LogD (pH = 7.4): 1.5729196
• Log P: 1.589694
• 摩尔折射率: 83.132 cm^3
• 极化性: 31.401432 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6