4,6-dimethyl-2-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 853682
• 分子式: C11H16N6O2S
• 平均质量: 296.34874
• 单一同位素质量: 296.10554478
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H16N6O2S/c1-6-9(7(2)15-11(19)14-6)10(18)12-3-4-20-8-5-13-17-16-8/h5-6H,3-4H2,1-2H3,(H,12,18)(H,13,16,17)(H2,14,15,19)
• InChIKey: QXNGINYMHAKPLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5638742
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2674572
• LogD (pH = 7.4): -1.4833703
• Log P: -1.2638129
• 摩尔折射率: 77.1199 cm^3
• 极化性: 28.582716 Å^3
• 极化表面积: 111.8 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: 4
• 质子供体: 4
• Log P: 0.65
• LOG S: -1.91
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5