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

• ChemBase编号: 359390
• 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)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1=C(C)NC(=O)NC1c1cccs1)C
• InChI: InChI=1S/C17H20N4O2S2/c1-4-11-13(25-10(3)20-11)8-18-16(22)14-9(2)19-17(23)21-15(14)12-6-5-7-24-12/h5-7,15H,4,8H2,1-3H3,(H,18,22)(H2,19,21,23)
• InChIKey: KCVCRNWUJDNCGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.595188
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3031913
• LogD (pH = 7.4): 1.3045382
• Log P: 1.3045579
• 摩尔折射率: 98.7892 cm^3
• 极化性: 37.26042 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5