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

• ChemBase编号: 337371
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(c(cnc1N)C)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Nc1ncc(c(n1)N(CCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C13H20N6/c1-9-8-15-13(14)16-12(9)18(4)5-6-19-11(3)7-10(2)17-19/h7-8H,5-6H2,1-4H3,(H2,14,15,16)
• InChIKey: MDNUIFVORRSZIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.626995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42779604
• LogD (pH = 7.4): 1.5040091
• Log P: 1.6760308
• 摩尔折射率: 89.8856 cm^3
• 极化性: 27.955608 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.78
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4