N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 560591
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H20N4O2/c1-10-7-11(2)20-18(24)16(10)17(23)19-9-13-5-6-15-14(8-13)21-12(3)22(15)4/h5-8H,9H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: GHDSXANRHOKJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16473025
• LogD (pH = 7.4): 0.8017026
• Log P: 0.82374454
• 摩尔折射率: 93.8001 cm^3
• 极化性: 35.940685 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.5
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3