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

• ChemBase编号: 641489
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)cc(n(c1=O)C)C)Cc1nccn1C
• InChI: InChI=1S/C16H22N4O3/c1-11-9-12(2)19(4)15(22)14(11)16(23)20(7-8-21)10-13-17-5-6-18(13)3/h5-6,9,21H,7-8,10H2,1-4H3
• InChIKey: MFUIQDJSDDIVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1,4,6-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1,4,6-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1,4,6-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4221922
• LogD (pH = 7.4): -0.89129096
• Log P: -0.87363183
• 摩尔折射率: 88.8164 cm^3
• 极化性: 32.861706 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -0.47
• LOG S: -2.43
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5