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

• ChemBase编号: 367699
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1=C(C)NC(=O)NC1C)C
• InChI: InChI=1S/C14H20N4O2S/c1-5-10-11(21-9(4)18-10)6-15-13(19)12-7(2)16-14(20)17-8(12)3/h7H,5-6H2,1-4H3,(H,15,19)(H2,16,17,20)
• InChIKey: DFAIRNNWTQCCPB-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]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.703074
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.022644704
• LogD (pH = 7.4): 0.023992216
• Log P: 0.024011364
• 摩尔折射率: 82.0353 cm^3
• 极化性: 30.844742 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.69
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4