2-({5-fluoro-2-[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 762330
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c12c(n[nH]c1CCN(c1nc(c(cn1)F)NCCO)C2)c1ccc(cc1)C
• Canonical SMILES: OCCNc1nc(ncc1F)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C
• InChI: InChI=1S/C19H21FN6O/c1-12-2-4-13(5-3-12)17-14-11-26(8-6-16(14)24-25-17)19-22-10-15(20)18(23-19)21-7-9-27/h2-5,10,27H,6-9,11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: XWUVNRILUYYNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-fluoro-2-[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({5-fluoro-2-[3-(4-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({5-fluoro-2-[3-(4-methylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.366507
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.528455
• LogD (pH = 7.4): 2.660743
• Log P: 2.6627433
• 摩尔折射率: 105.5158 cm^3
• 极化性: 38.606365 Å^3
• 极化表面积: 89.96 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: 3
• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5