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

• ChemBase编号: 427885
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c(cnc1)CNC(=O)c1c(nc(nc1)C)C)CC(C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)8-20-9-16-5-13(20)6-18-15(21)14-7-17-12(4)19-11(14)3/h5,7,9-10H,6,8H2,1-4H3,(H,18,21)
• InChIKey: JESUVOGBSAYXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.577742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07373784
• LogD (pH = 7.4): 0.60800266
• Log P: 0.6438697
• 摩尔折射率: 81.9991 cm^3
• 极化性: 30.450163 Å^3
• 极化表面积: 72.7 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: 1.25
• LOG S: -2.37
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5