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

• ChemBase编号: 517137
• 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(Cn1cncc1)CC)cnn2C
• Canonical SMILES: COCc1nc(NC(Cn2cncc2)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7O/c1-4-11(8-22-6-5-16-10-22)18-14-12-7-17-21(2)15(12)20-13(19-14)9-23-3/h5-7,10-11H,4,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: GQEQVTDSDXSRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.175034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39862487
• LogD (pH = 7.4): 0.97397685
• Log P: 1.0482938
• 摩尔折射率: 100.3744 cm^3
• 极化性: 33.17408 Å^3
• 极化表面积: 82.68 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.01
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 7