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

• ChemBase编号: 336576
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(scc1CN(C(=O)CCc1c(nc(nc1C)O)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H22N4O2S/c1-13-17(14(2)22-20(26)21-13)9-10-18(25)24(3)11-16-12-27-19(23-16)15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3,(H,21,22,26)
• InChIKey: CORFKPXSGITRMU-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-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]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): 2.8998163
• LogD (pH = 7.4): 2.899929
• Log P: 2.899931
• 摩尔折射率: 115.7568 cm^3
• 极化性: 40.739548 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: 1.22
• LOG S: -3.03
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6