N-[2-(1H-imidazol-1-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 534342
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCn1cncc1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCn1ccnc1)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-14-15(2)23-25-18(21-9-11-24-10-8-20-13-24)12-17(22-19(14)25)16-6-4-3-5-7-16/h3-8,10,12-13,21H,9,11H2,1-2H3
• InChIKey: ASARFMHWJHTQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2678385
• LogD (pH = 7.4): 2.7324452
• Log P: 2.799836
• 摩尔折射率: 109.5581 cm^3
• 极化性: 38.021263 Å^3
• 极化表面积: 60.04 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: 1
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5