N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 426347
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H18N6O3/c1-7(2)4-8(11-14-6-15-19(11)3)16-12(21)9-5-10(20)18-13(22)17-9/h5-8H,4H2,1-3H3,(H,16,21)(H2,17,18,20,22)
• InChIKey: CYJURVDVYWSLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.19
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.65

JChem

• 摩尔折射率: 90.1781 cm^3
• 极化性: 29.227304 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
• Acid pKa: 8.817336
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4493247
• LogD (pH = 7.4): -0.46519098
• Log P: -0.44907665