4-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 401793
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H20N4O2S/c1-8(2)15-18-10(4)13(22-15)14(21)16-6-5-11-17-9(3)7-12(20)19-11/h7-8H,5-6H2,1-4H3,(H,16,21)(H,17,19,20)
• InChIKey: FRFMMEDCWPYGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96794856
• LogD (pH = 7.4): 0.96265167
• Log P: 0.9680819
• 摩尔折射率: 86.5683 cm^3
• 极化性: 32.07802 Å^3
• 极化表面积: 83.45 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: 0.72
• LOG S: -2.15
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5