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

• ChemBase编号: 794080
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1N)CC)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CCc1cnc(nc1N(CCc1c(C)n[nH]c1C)C)N
• InChI: InChI=1S/C14H22N6/c1-5-11-8-16-14(15)17-13(11)20(4)7-6-12-9(2)18-19-10(12)3/h8H,5-7H2,1-4H3,(H,18,19)(H2,15,16,17)
• InChIKey: YYAZVXJNUGWNMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.252262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.973362
• LogD (pH = 7.4): 2.0470428
• Log P: 2.2083368
• 摩尔折射率: 84.5492 cm^3
• 极化性: 29.7954 Å^3
• 极化表面积: 83.72 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: 2.8
• LOG S: -3.3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5