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

• ChemBase编号: 412328
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1NC(c1cn(nc1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-13-9-18-22-17(15-7-5-4-6-8-15)10-19(25(18)23-13)21-14(2)16-11-20-24(3)12-16/h4-12,14,21H,1-3H3
• InChIKey: YFMLVIAMYHIQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 2.9479966
• LogD (pH = 7.4): 2.9483907
• Log P: 2.9483957
• 摩尔折射率: 120.5112 cm^3
• 极化性: 38.09326 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: 2.78
• LOG S: -4.0
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4