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

• ChemBase编号: 407697
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCc1sc(cc1)C)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCc1ccc(s1)C
• InChI: InChI=1S/C16H21N3O2S/c1-10-4-5-13(22-10)8-9-17-15(20)7-6-14-11(2)18-16(21)19-12(14)3/h4-5H,6-9H2,1-3H3,(H,17,20)(H,18,19,21)
• InChIKey: DZSAXDCZTHTYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(5-methyl-2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.360814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7586167
• LogD (pH = 7.4): 2.758623
• Log P: 2.7586234
• 摩尔折射率: 87.8839 cm^3
• 极化性: 33.12554 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 0.32
• LOG S: -3.11
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6