N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 774289
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: CCc1cc(NC(c2c(C)n[nH]c2C)C)n2c(n1)ccn2
• InChI: InChI=1S/C15H20N6/c1-5-12-8-14(21-13(18-12)6-7-16-21)17-9(2)15-10(3)19-20-11(15)4/h6-9,17H,5H2,1-4H3,(H,19,20)
• InChIKey: XOWOVXSHBSPULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.014906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8203449
• LogD (pH = 7.4): 1.8230765
• Log P: 1.8231114
• 摩尔折射率: 94.8991 cm^3
• 极化性: 30.733969 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 2.56
• LOG S: -3.46
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4