N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 659561
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CCN(c1cc(nc2n1ncc2)c1ccccc1)C)C
• InChI: InChI=1S/C20H22N6/c1-14-17(15(2)24-23-14)10-12-25(3)20-13-18(16-7-5-4-6-8-16)22-19-9-11-21-26(19)20/h4-9,11,13H,10,12H2,1-3H3,(H,23,24)
• InChIKey: NSEDUIMOIQEZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.27392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5279288
• LogD (pH = 7.4): 3.5315862
• Log P: 3.531633
• 摩尔折射率: 115.0159 cm^3
• 极化性: 39.863598 Å^3
• 极化表面积: 62.11 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: 3.86
• LOG S: -5.02
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5