N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 726132
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N4O3S/c1-5-11(14-16-9(3)10(4)23-14)17-12(20)7-19-6-8(2)13(21)18-15(19)22/h6,11H,5,7H2,1-4H3,(H,17,20)(H,18,21,22)
• InChIKey: MDQRLBGISIOQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.000461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9830765
• LogD (pH = 7.4): 0.9825201
• Log P: 0.9836023
• 摩尔折射率: 85.8403 cm^3
• 极化性: 32.803844 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.56
• LOG S: -2.98
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5