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

• ChemBase编号: 679480
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H20N4O2S/c1-13-10-14(2)23(19(25)21-13)9-8-20-17(24)11-16-12-26-18(22-16)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: YEZOJQZKBYHGPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.360445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9608839
• LogD (pH = 7.4): 1.9610316
• Log P: 1.9610335
• 摩尔折射率: 112.3246 cm^3
• 极化性: 38.97212 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6