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

• ChemBase编号: 497975
• 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)CCC(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: O=C(NC(c1scc(n1)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H20N4O2S/c1-9-7-11(3)19(15(21)17-9)6-5-13(20)18-12(4)14-16-10(2)8-22-14/h7-8,12H,5-6H2,1-4H3,(H,18,20)
• InChIKey: QDKSJCTYENOEEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32358575
• LogD (pH = 7.4): 0.32371128
• Log P: 0.3237137
• 摩尔折射率: 86.0074 cm^3
• 极化性: 32.346313 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: 0.47
• LOG S: -3.83
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5