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

• ChemBase编号: 670153
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Cc1nc(sc1C)C
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H20N4O2S/c1-9-7-10(2)19(15(21)17-9)6-5-16-14(20)8-13-11(3)22-12(4)18-13/h7H,5-6,8H2,1-4H3,(H,16,20)
• InChIKey: YRHQYOBLKWJVDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.277418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.700036
• LogD (pH = 7.4): 0.7051234
• Log P: 0.7051887
• 摩尔折射率: 86.72 cm^3
• 极化性: 32.269363 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: -0.44
• LOG S: -2.47
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5