N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 620349
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N(Cc2n(ccn2)Cc2ccccc2)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-21-13-16(8-9-18(21)24)19(25)22(2)14-17-20-10-11-23(17)12-15-6-4-3-5-7-15/h3-11,13H,12,14H2,1-2H3
• InChIKey: IMSIXNXAUVNBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethyl-6-oxopyridine-3-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4315484
• LogD (pH = 7.4): 0.9281313
• Log P: 0.9433201
• 摩尔折射率: 96.9605 cm^3
• 极化性: 36.275497 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.52
• LOG S: -2.1
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5