2-ethyl-2-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}butan-1-ol

• ChemBase编号: 839193
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n12c(nc(cc1N(CC(CO)(CC)CC)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CCC(CN(c1cc(nc2n1nc(c2)C)c1ccccc1)C)(CO)CC
• InChI: InChI=1S/C21H28N4O/c1-5-21(6-2,15-26)14-24(4)20-13-18(17-10-8-7-9-11-17)22-19-12-16(3)23-25(19)20/h7-13,26H,5-6,14-15H2,1-4H3
• InChIKey: QHECBHOBRITNIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2451024
• LogD (pH = 7.4): 4.2454195
• Log P: 4.2454233
• 摩尔折射率: 115.9302 cm^3
• 极化性: 41.61657 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.49
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 7