2-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 718660
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(csc1C)CNC(=O)c1nc(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)NCc1csc(n1)C)C
• InChI: InChI=1S/C15H20N4OS/c1-9(2)5-12-6-14(18-10(3)17-12)15(20)16-7-13-8-21-11(4)19-13/h6,8-9H,5,7H2,1-4H3,(H,16,20)
• InChIKey: SSHVGACFVLJUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 6-isobutyl-2-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.878137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2090259
• LogD (pH = 7.4): 2.2100797
• Log P: 2.2100933
• 摩尔折射率: 83.0573 cm^3
• 极化性: 31.428596 Å^3
• 极化表面积: 67.77 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: 2.56
• LOG S: -3.61
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5