5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpyridine-3-carboxamide

• ChemBase编号: 490576
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(cnc1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1cncc(c1)C)Cc1nccn1C
• InChI: InChI=1S/C15H20N4O/c1-4-6-19(11-14-17-5-7-18(14)3)15(20)13-8-12(2)9-16-10-13/h5,7-10H,4,6,11H2,1-3H3
• InChIKey: LPDYSNMXWKMJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-methylimidazol-2-yl)methyl]-N-propylpyridine-3-carboxamide
• 别名: 5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78580076
• LogD (pH = 7.4): 1.3313127
• Log P: 1.3491632
• 摩尔折射率: 78.8778 cm^3
• 极化性: 29.562801 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3