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

• ChemBase编号: 774760
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12n(ncc1CN(CCC(c1ccccc1)O)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)CCC(c1ccccc1)O
• InChI: InChI=1S/C19H24N4O/c1-14-11-15(2)23-19(21-14)17(12-20-23)13-22(3)10-9-18(24)16-7-5-4-6-8-16/h4-8,11-12,18,24H,9-10,13H2,1-3H3
• InChIKey: QIDNIKKSLSICHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44109794
• LogD (pH = 7.4): 1.3282658
• Log P: 2.0793989
• 摩尔折射率: 107.498 cm^3
• 极化性: 36.857376 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.45
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 6