3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 790743
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c(scc1CN(C(=O)CCc1c(nc(nc1C)O)C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H24N4O2S/c1-10(2)16-20-13(9-24-16)8-21(5)15(22)7-6-14-11(3)18-17(23)19-12(14)4/h9-10H,6-8H2,1-5H3,(H,18,19,23)
• InChIKey: CVNSIPXHPTWCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2411463
• LogD (pH = 7.4): 2.2417395
• Log P: 2.2417476
• 摩尔折射率: 94.2973 cm^3
• 极化性: 35.94199 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.36
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6