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

• ChemBase编号: 421859
• 分子式: C11H12N4O3S
• 平均质量: 280.30298
• 单一同位素质量: 280.06301126
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H12N4O3S/c1-2-6-5-19-9(13-6)4-12-10(17)7-3-8(16)15-11(18)14-7/h3,5H,2,4H2,1H3,(H,12,17)(H2,14,15,16,18)
• InChIKey: FZAZEEOLGWSTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.817912
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.52292436
• LogD (pH = 7.4): -0.5386872
• Log P: -0.52259266
• 摩尔折射率: 68.3599 cm^3
• 极化性: 25.591951 Å^3
• 极化表面积: 100.19 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: 4
• 质子供体: 3
• Log P: 0.3
• LOG S: -2.81
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 4