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

• ChemBase编号: 781644
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n12c(nc(cc1N(CCC(c1ccccc1)O)C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(CCC(c1ccccc1)O)C)C
• InChI: InChI=1S/C18H22N4O/c1-13-12-18(22-17(19-13)11-14(2)20-22)21(3)10-9-16(23)15-7-5-4-6-8-15/h4-8,11-12,16,23H,9-10H2,1-3H3
• InChIKey: IXGGKBDQHTVODB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.266761
• LogD (pH = 7.4): 2.2671409
• Log P: 2.2671456
• 摩尔折射率: 102.079 cm^3
• 极化性: 34.620743 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.96
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5