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

• ChemBase编号: 647746
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(CCc1c(ncs1)C)C)C)O
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C16H22N4O2S/c1-10-13(11(2)19-16(22)18-10)5-6-15(21)20(4)8-7-14-12(3)17-9-23-14/h9H,5-8H2,1-4H3,(H,18,19,22)
• InChIKey: UMDFBGSRGYFEEA-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-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

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): 1.345825
• LogD (pH = 7.4): 1.3461549
• Log P: 1.3461597
• 摩尔折射率: 90.4184 cm^3
• 极化性: 34.108356 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: -0.71
• LOG S: -2.34
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6