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

• ChemBase编号: 540151
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(nc(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C(C)C)CCc1scnc1C
• InChI: InChI=1S/C16H22N4OS/c1-10(2)15-17-8-13(11(3)19-15)16(21)20(5)7-6-14-12(4)18-9-22-14/h8-10H,6-7H2,1-5H3
• InChIKey: WANAALBUZXXXSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1182184
• LogD (pH = 7.4): 2.1186998
• Log P: 2.118706
• 摩尔折射率: 89.0734 cm^3
• 极化性: 33.25937 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 0.92
• LOG S: -2.31
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5