N-(2-hydroxyethyl)-2,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 322002
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(nc(nc1)C)C
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1C)C)Cc1nccn1C
• InChI: InChI=1S/C14H19N5O2/c1-10-12(8-16-11(2)17-10)14(21)19(6-7-20)9-13-15-4-5-18(13)3/h4-5,8,20H,6-7,9H2,1-3H3
• InChIKey: UPXITTCRTSLIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2871107
• LogD (pH = 7.4): -0.7337825
• Log P: -0.7157607
• 摩尔折射率: 78.8934 cm^3
• 极化性: 29.267464 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.45
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5