[5-(2-amino-5-ethylpyrimidin-4-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 770044
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(n(nc1CO)CC)CCN(c1nc(ncc1CC)N)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nc(N)ncc1CC)CC
• InChI: InChI=1S/C15H22N6O/c1-3-10-7-17-15(16)18-14(10)20-6-5-13-11(8-20)12(9-22)19-21(13)4-2/h7,22H,3-6,8-9H2,1-2H3,(H2,16,17,18)
• InChIKey: YUXCXKQQPDTXSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08735156
• LogD (pH = 7.4): 0.9729728
• Log P: 1.1145384
• 摩尔折射率: 99.6088 cm^3
• 极化性: 31.61822 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.37
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4