N2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 709659
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1NCCc1c([nH]nc1C)C)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2c(C)n[nH]c2C)ncc1C)C
• InChI: InChI=1S/C14H22N6/c1-9-8-16-14(17-13(9)20(4)5)15-7-6-12-10(2)18-19-11(12)3/h8H,6-7H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: JCPALUAGHNXRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.10474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8844272
• LogD (pH = 7.4): 1.9377483
• Log P: 2.0654721
• 摩尔折射率: 85.4416 cm^3
• 极化性: 29.795738 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.17
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5