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

• ChemBase编号: 741400
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(n(nc1CO)CC)CCN(c1nc(nc(c1)C)Nc1cc(O)ccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1cc(C)nc(n1)Nc1cccc(c1)O)CC
• InChI: InChI=1S/C20H24N6O2/c1-3-26-18-7-8-25(11-16(18)17(12-27)24-26)19-9-13(2)21-20(23-19)22-14-5-4-6-15(28)10-14/h4-6,9-10,27-28H,3,7-8,11-12H2,1-2H3,(H,21,22,23)
• InChIKey: ACZMMBREJSARCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.630681
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1992047
• LogD (pH = 7.4): 2.190883
• Log P: 2.2532048
• 摩尔折射率: 120.3248 cm^3
• 极化性: 39.964558 Å^3

Provided by Chembridge

• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.95
• LOG S: -3.7