6-(methoxymethyl)-1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 652849
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12c(c(nc(n1)COC)NC(Cc1[nH]nc(c1)C)C)cnn2C
• Canonical SMILES: COCc1nc(NC(Cc2[nH]nc(c2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7O/c1-9(5-11-6-10(2)20-21-11)17-14-12-7-16-22(3)15(12)19-13(18-14)8-23-4/h6-7,9H,5,8H2,1-4H3,(H,20,21)(H,17,18,19)
• InChIKey: DZGLGQATSHOPCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.88865155
• LogD (pH = 7.4): 0.8928973
• Log P: 0.8929516
• 摩尔折射率: 101.5443 cm^3
• 极化性: 33.090717 Å^3
• 极化表面积: 93.54 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: 2
• Log P: 1.15
• LOG S: -2.48
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6