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

• ChemBase编号: 779174
• 分子式: C13H21N7
• 平均质量: 275.35274
• 单一同位素质量: 275.18584371
• SMILES: n1c(c(c(nc1N)C)CC)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C13H21N7/c1-4-10-9(3)17-13(14)18-12(10)15-7-6-11-19-16-8-20(11)5-2/h8H,4-7H2,1-3H3,(H3,14,15,17,18)
• InChIKey: XFLGDXZRAVFSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.766516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2104741
• LogD (pH = 7.4): 0.014028403
• Log P: 0.59240603
• 摩尔折射率: 83.565 cm^3
• 极化性: 28.940727 Å^3
• 极化表面积: 94.54 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: 2
• Log P: 1.81
• LOG S: -2.56
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6