1-methyl-N-[4-(pyridin-2-yl)butyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 619253
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12nc(nc(c1cnn2C)NCCCCc1ncccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCCc1ccccn1)c1ccncc1
• InChI: InChI=1S/C20H21N7/c1-27-20-17(14-24-27)19(25-18(26-20)15-8-12-21-13-9-15)23-11-5-3-7-16-6-2-4-10-22-16/h2,4,6,8-10,12-14H,3,5,7,11H2,1H3,(H,23,25,26)
• InChIKey: QABHFNPSBGCKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[4-(pyridin-2-yl)butyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[4-(pyridin-2-yl)butyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-pyridin-4-yl-N-(4-pyridin-2-ylbutyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.317966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.338129
• LogD (pH = 7.4): 2.66913
• Log P: 2.6757112
• 摩尔折射率: 127.6564 cm^3
• 极化性: 40.462536 Å^3
• 极化表面积: 81.41 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: 1.48
• LOG S: -3.03
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7