N4-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N2,N2,6-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 541935
• 分子式: C13H21N7
• 平均质量: 275.35274
• 单一同位素质量: 275.18584371
• SMILES: n1c(nc(cc1NC(c1n(cnn1)CC)C)C)N(C)C
• Canonical SMILES: CCn1cnnc1C(Nc1cc(C)nc(n1)N(C)C)C
• InChI: InChI=1S/C13H21N7/c1-6-20-8-14-18-12(20)10(3)16-11-7-9(2)15-13(17-11)19(4)5/h7-8,10H,6H2,1-5H3,(H,15,16,17)
• InChIKey: DFESDCMFPOXLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N2,N2,6-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-N2,N2,6-trimethylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N~2~,N~2~,6-trimethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 16.718452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.865457
• LogD (pH = 7.4): 0.40343174
• Log P: 0.9031373
• 摩尔折射率: 83.4455 cm^3
• 极化性: 29.089724 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 0.82
• LOG S: -1.91
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5