2-{4-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 777878
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(n(nc1CO)CC)CCN(c1nc(c3c(O)cccc3)nc(c1)C)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1cc(C)nc(n1)c1ccccc1O)CC
• InChI: InChI=1S/C20H23N5O2/c1-3-25-17-8-9-24(11-15(17)16(12-26)23-25)19-10-13(2)21-20(22-19)14-6-4-5-7-18(14)27/h4-7,10,26-27H,3,8-9,11-12H2,1-2H3
• InChIKey: MUIXYZARPFHAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.344095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.381765
• LogD (pH = 7.4): 2.3066828
• Log P: 2.5246377
• 摩尔折射率: 127.3037 cm^3
• 极化性: 39.494453 Å^3
• 极化表面积: 87.3 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.2
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4