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

• ChemBase编号: 821395
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1c(n(nc1)C)C
• Canonical SMILES: Cc1c(cnn1C)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-13-14(2)24-26-19(21-11-17-12-22-25(4)15(17)3)10-18(23-20(13)26)16-8-6-5-7-9-16/h5-10,12,21H,11H2,1-4H3
• InChIKey: GIHJVICBPUDCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 3.2442908
• LogD (pH = 7.4): 3.244797
• Log P: 3.2448034
• 摩尔折射率: 126.2833 cm^3
• 极化性: 39.77556 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: 3.35
• LOG S: -4.59
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4