2,6-dioxo-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 579416
• 分子式: C12H16N6O3
• 平均质量: 292.29384
• 单一同位素质量: 292.1283884
• SMILES: c1(n(cnn1)CCC)C(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H16N6O3/c1-3-4-18-6-13-17-10(18)7(2)14-11(20)8-5-9(19)16-12(21)15-8/h5-7H,3-4H2,1-2H3,(H,14,20)(H2,15,16,19,21)
• InChIKey: RGYPWGYCLRFARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.817376
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.420761
• LogD (pH = 7.4): -1.4365562
• Log P: -1.4204425
• 摩尔折射率: 75.7673 cm^3
• 极化性: 27.414553 Å^3
• 极化表面积: 118.01 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: 5
• 质子供体: 3
• Log P: -1.0
• LOG S: -1.79
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5