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

• ChemBase编号: 331011
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n12c(cc(nc1ccn2)C)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1cc(N(CCC(c2ccccc2)O)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H20N4O/c1-13-12-17(21-16(19-13)8-10-18-21)20(2)11-9-15(22)14-6-4-3-5-7-14/h3-8,10,12,15,22H,9,11H2,1-2H3
• InChIKey: CCUVXOSMYPXLNO-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.1357245
• LogD (pH = 7.4): 2.1357749
• Log P: 2.1357756
• 摩尔折射率: 97.4875 cm^3
• 极化性: 32.858765 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: 2.46
• LOG S: -3.46
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5