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

• ChemBase编号: 771488
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C13H18N4O2S/c1-4-9-6-20-10(17-9)5-14-12(18)11-7(2)15-13(19)16-8(11)3/h6-7H,4-5H2,1-3H3,(H,14,18)(H2,15,16,19)
• InChIKey: VNEAHBAKGWIATP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.600146
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.15845184
• LogD (pH = 7.4): -0.15833034
• Log P: -0.15832633
• 摩尔折射率: 77.1375 cm^3
• 极化性: 29.0946 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: 1.27
• LOG S: -2.43
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4