2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol

• ChemBase编号: 632520
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(CO)C)CC
• Canonical SMILES: OCC(Nc1cc(CC)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C13H20N4O/c1-5-11-6-12(14-8(2)7-18)17-13(15-11)9(3)10(4)16-17/h6,8,14,18H,5,7H2,1-4H3
• InChIKey: JRHOPUBGYGBOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol
• IUPAC传统名: 2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol
• 别名: 2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.1149235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4178927
• LogD (pH = 7.4): 1.4182084
• Log P: 1.4182123
• 摩尔折射率: 82.7829 cm^3
• 极化性: 26.797607 Å^3
• 极化表面积: 62.45 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.85
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 4