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

• ChemBase编号: 336949
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1(nc(c(c1C)CC)C)CCNc1nc(ncc1C)N
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nc(N)ncc1C
• InChI: InChI=1S/C14H22N6/c1-5-12-10(3)19-20(11(12)4)7-6-16-13-9(2)8-17-14(15)18-13/h8H,5-7H2,1-4H3,(H3,15,16,17,18)
• InChIKey: PWCMHKRIFSRSMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.64618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7174973
• LogD (pH = 7.4): 1.7963027
• Log P: 1.9987551
• 摩尔折射率: 95.293 cm^3
• 极化性: 29.717194 Å^3
• 极化表面积: 81.65 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: 2.98
• LOG S: -3.3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5