6-(methoxymethyl)-N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 509165
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(nc(nc1N(Cc1cc(n[nH]1)c1ccccc1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2[nH]nc(c2)c2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7O/c1-25(11-14-9-16(24-23-14)13-7-5-4-6-8-13)18-15-10-20-26(2)19(15)22-17(21-18)12-27-3/h4-10H,11-12H2,1-3H3,(H,23,24)
• InChIKey: HFOBRLZCIZOSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N,1-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.115756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.89767
• LogD (pH = 7.4): 2.8985217
• Log P: 2.8985326
• 摩尔折射率: 116.6676 cm^3
• 极化性: 40.49485 Å^3
• 极化表面积: 84.75 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6