2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 498860
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-16(18(25)21-13(2)20-12)9-17(24)23(3)10-15-11-26-19(22-15)14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,20,21,25)
• InChIKey: OQJOPMZOLSVMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3425902
• LogD (pH = 7.4): 1.3369697
• Log P: 1.3427837
• 摩尔折射率: 111.8083 cm^3
• 极化性: 38.971714 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 2.24
• LOG S: -3.8
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5