N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 654453
• 分子式: C11H14N6O2
• 平均质量: 262.26786
• 单一同位素质量: 262.11782372
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C11H14N6O2/c1-7-5-8(2)17(11(19)14-7)4-3-12-10(18)9-6-13-16-15-9/h5-6H,3-4H2,1-2H3,(H,12,18)(H,13,15,16)
• InChIKey: DZZBRFGNMAKRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.161172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.32864
• LogD (pH = 7.4): -2.355004
• Log P: -1.245236
• 摩尔折射率: 70.2571 cm^3
• 极化性: 24.919323 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.19
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4