N4-ethyl-N2-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 829674
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: n1c(nccc1NCC)NCCc1n(cnn1)CC
• Canonical SMILES: CCNc1ccnc(n1)NCCc1nncn1CC
• InChI: InChI=1S/C12H19N7/c1-3-13-10-5-7-14-12(17-10)15-8-6-11-18-16-9-19(11)4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H2,13,14,15,17)
• InChIKey: CQRRJPKWXGQLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.761264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1310948
• LogD (pH = 7.4): -0.055191003
• Log P: 0.16155785
• 摩尔折射率: 79.5733 cm^3
• 极化性: 27.2567 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.84
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7