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

• ChemBase编号: 606625
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H20N4O2/c1-10-8-11(2)18-15(21)14(10)16(22)20(12-4-5-12)9-13-17-6-7-19(13)3/h6-8,12H,4-5,9H2,1-3H3,(H,18,21)
• InChIKey: JYHNQIQVIMRSEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49007726
• LogD (pH = 7.4): 0.040619183
• Log P: 0.05835864
• 摩尔折射率: 84.8386 cm^3
• 极化性: 31.494558 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.45
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4