5-ethyl-N4-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 526030
• 分子式: C11H17N7
• 平均质量: 247.29958
• 单一同位素质量: 247.15454358
• SMILES: n1c(c(cnc1N)CC)NCCc1nnc([nH]1)C
• Canonical SMILES: CCc1cnc(nc1NCCc1nnc([nH]1)C)N
• InChI: InChI=1S/C11H17N7/c1-3-8-6-14-11(12)16-10(8)13-5-4-9-15-7(2)17-18-9/h6H,3-5H2,1-2H3,(H,15,17,18)(H3,12,13,14,16)
• InChIKey: MLBWMVNHOGAAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.418855
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2659768
• LogD (pH = 7.4): -0.18777373
• Log P: 0.0036165887
• 摩尔折射率: 73.7689 cm^3
• 极化性: 25.351166 Å^3
• 极化表面积: 105.4 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: 3
• Log P: 0.95
• LOG S: -1.47
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5