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

• ChemBase编号: 714443
• 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)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-13-10-17(25(4)23-13)12-21-19-11-18(16-8-6-5-7-9-16)22-20-14(2)15(3)24-26(19)20/h5-11,21H,12H2,1-4H3
• InChIKey: ITTHUVIEOLXUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-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): 3.0954928
• LogD (pH = 7.4): 3.0965993
• Log P: 3.0966134
• 摩尔折射率: 125.6026 cm^3
• 极化性: 39.774723 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