2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 497247
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1c(C(=O)NCCc2c(ncs2)C)cc(nc1C)CC(C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)NCCc1scnc1C)C
• InChI: InChI=1S/C16H22N4OS/c1-10(2)7-13-8-14(20-12(4)19-13)16(21)17-6-5-15-11(3)18-9-22-15/h8-10H,5-7H2,1-4H3,(H,17,21)
• InChIKey: OAAASAAEVDUHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 6-isobutyl-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0876045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4613006
• LogD (pH = 7.4): 2.461735
• Log P: 2.4617405
• 摩尔折射率: 88.3798 cm^3
• 极化性: 33.263084 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.48
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6