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

• ChemBase编号: 699640
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H20N4O2S/c1-13-9-14(2)23(19(25)20-13)11-17(24)22(3)10-16-12-26-18(21-16)15-7-5-4-6-8-15/h4-9,12H,10-11H2,1-3H3
• InChIKey: BWLLDDOJOXPYSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.198915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6432104
• LogD (pH = 7.4): 1.643317
• Log P: 1.6433183
• 摩尔折射率: 112.3717 cm^3
• 极化性: 38.971714 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 1.82
• LOG S: -3.44
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5