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

• ChemBase编号: 380713
• 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)NCCSc1ncn[nH]1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H16N6O2S/c1-6-8(7(2)16-10(19)15-6)9(18)12-3-4-20-11-13-5-14-17-11/h5-6H,3-4H2,1-2H3,(H,12,18)(H,13,14,17)(H2,15,16,19)
• InChIKey: IVRYUZRRGHKLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4075093
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.9797209
• LogD (pH = 7.4): -1.2614781
• Log P: -0.97449774
• 摩尔折射率: 78.157 cm^3
• 极化性: 28.588959 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: 0.98
• LOG S: -2.2
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5