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

• ChemBase编号: 823233
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H18N6O3/c1-4-19-8-15-16-10(19)5-6-14-12(21)9-7-11(20)18(3)13(22)17(9)2/h7-8H,4-6H2,1-3H3,(H,14,21)
• InChIKey: OKMSMLFZEPQADN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.821769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8275263
• LogD (pH = 7.4): -1.8273664
• Log P: -1.8273643
• 摩尔折射率: 81.2422 cm^3
• 极化性: 29.236597 Å^3
• 极化表面积: 100.43 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: 1
• Log P: -0.77
• LOG S: -2.09
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 5