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

• ChemBase编号: 624453
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(nc(cc1NC(c1c(n(nc1)C)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1cnn(c1C)C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-13-10-19-23-18(16-8-6-5-7-9-16)11-20(26(19)24-13)22-14(2)17-12-21-25(4)15(17)3/h5-12,14,22H,1-4H3
• InChIKey: CWVHYKJKLBUSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-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): 3.1474059
• LogD (pH = 7.4): 3.1479502
• Log P: 3.147957
• 摩尔折射率: 125.6609 cm^3
• 极化性: 39.857746 Å^3
• 极化表面积: 60.04 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: 3.24
• LOG S: -4.49
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4