2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethan-1-ol

• ChemBase编号: 523201
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n12c(nc(cc1NCC(c1ccncc1)O)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(NCC(c1ccncc1)O)cc(n2)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-14-11-20-23-17(15-5-3-2-4-6-15)12-19(25(20)24-14)22-13-18(26)16-7-9-21-10-8-16/h2-12,18,22,26H,13H2,1H3
• InChIKey: XNFGDLZQGKBFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethan-1-ol
• IUPAC传统名: 2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethanol
• 别名: 2-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-pyridin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 13.93996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1529336
• LogD (pH = 7.4): 2.2544475
• Log P: 2.2559533
• 摩尔折射率: 110.9946 cm^3
• 极化性: 39.24043 Å^3
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.48
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5