2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethan-1-ol

• ChemBase编号: 676861
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCC(c1ccncc1)O
• Canonical SMILES: OC(c1ccncc1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14-15(2)25-26-20(23-13-19(27)17-8-10-22-11-9-17)12-18(24-21(14)26)16-6-4-3-5-7-16/h3-12,19,23,27H,13H2,1-2H3
• InChIKey: QCEZOZKMBFZSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethan-1-ol
• IUPAC传统名: 2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-4-yl)ethanol
• 别名: 2-[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-(4-pyridinyl)ethanol

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): 2.6664057
• LogD (pH = 7.4): 2.7678695
• Log P: 2.7693748
• 摩尔折射率: 116.0358 cm^3
• 极化性: 41.00292 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: 2.88
• LOG S: -2.98
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5