{1-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclobutyl}methanol

• ChemBase编号: 694637
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n12c(nc(cc1NCC1(CO)CCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: OCC1(CCC1)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-10-18-21-16(15-6-3-2-4-7-15)11-17(23(18)22-14)20-12-19(13-24)8-5-9-19/h2-4,6-7,10-11,20,24H,5,8-9,12-13H2,1H3
• InChIKey: JJYPOWJTVXONAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclobutyl}methanol
• IUPAC传统名: {1-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclobutyl}methanol
• 别名: (1-{[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.701538
• LogD (pH = 7.4): 2.7018592
• Log P: 2.7018633
• 摩尔折射率: 105.2922 cm^3
• 极化性: 37.18935 Å^3
• 极化表面积: 62.45 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: 2
• Log P: 3.13
• LOG S: -4.22
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5