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

• ChemBase编号: 551181
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c12nc(nc(c1cnn2C)NC1c2c(CCC1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCCc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H20N6/c1-27-21-17(13-23-27)20(25-19(26-21)15-9-11-22-12-10-15)24-18-8-4-6-14-5-2-3-7-16(14)18/h2-3,5,7,9-13,18H,4,6,8H2,1H3,(H,24,25,26)
• InChIKey: XCRJXXMWNNYBBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.755264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7960277
• LogD (pH = 7.4): 3.7980983
• Log P: 3.7981248
• 摩尔折射率: 128.4619 cm^3
• 极化性: 40.638485 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3