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

• ChemBase编号: 379864
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12c(c(nc(n1)COC)NC(CCc1occc1)C)cnn2C
• Canonical SMILES: COCc1nc(NC(CCc2ccco2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N5O2/c1-11(6-7-12-5-4-8-23-12)18-15-13-9-17-21(2)16(13)20-14(19-15)10-22-3/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19,20)
• InChIKey: DAXHUNIBGYAKAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.344482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.039484
• LogD (pH = 7.4): 2.040582
• Log P: 2.040596
• 摩尔折射率: 100.4234 cm^3
• 极化性: 33.226837 Å^3
• 极化表面积: 78.0 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: 2.22
• LOG S: -3.4
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 7