6-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 511454
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCCCc1scnc1C)C
• InChI: InChI=1S/C17H20N4O2S2/c1-10-12(25-9-19-10)5-3-7-18-16(22)14-11(2)20-17(23)21-15(14)13-6-4-8-24-13/h4,6,8-9,15H,3,5,7H2,1-2H3,(H,18,22)(H2,20,21,23)
• InChIKey: HUNNYPPFAVRESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.511248
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2138503
• LogD (pH = 7.4): 1.21418
• Log P: 1.2141871
• 摩尔折射率: 99.2316 cm^3
• 极化性: 37.338825 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.88
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6