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

• ChemBase编号: 500348
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1NCc1n(nc(c1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1cc(nn1C)C)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-13-9-16(24(3)22-13)12-20-18-11-17(15-7-5-4-6-8-15)21-19-10-14(2)23-25(18)19/h4-11,20H,12H2,1-3H3
• InChIKey: UWGIMBLDSZLJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-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): 2.582021
• LogD (pH = 7.4): 2.5831773
• Log P: 2.583192
• 摩尔折射率: 120.5614 cm^3
• 极化性: 38.012207 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: 2.89
• LOG S: -4.09
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4