N4-ethyl-N2-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 834686
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: [nH]1c(nnc1CNc1nc(ccn1)NCC)c1ccccc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C15H17N7/c1-2-16-12-8-9-17-15(20-12)18-10-13-19-14(22-21-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,19,21,22)(H2,16,17,18,20)
• InChIKey: ARYWQBOHEAWKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 9.483945
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.09547564
• LogD (pH = 7.4): 0.98175615
• Log P: 1.3688314
• 摩尔折射率: 100.3302 cm^3
• 极化性: 32.13311 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.23
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6