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

• ChemBase编号: 497884
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-10-15(11(2)20-17(23)19-10)16(22)18-8-14-21-13(9-24-14)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: ZMLPOWSRBZLBHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6460905
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0428245
• LogD (pH = 7.4): 1.042841
• Log P: 1.0428433
• 摩尔折射率: 92.6833 cm^3
• 极化性: 36.36695 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: 2.46
• LOG S: -3.8
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4