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

• ChemBase编号: 752361
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c12nc(nc(c1cnn2C)NC1Cc2c(CC1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C21H20N6/c1-27-21-18(13-23-27)20(25-19(26-21)15-8-10-22-11-9-15)24-17-7-6-14-4-2-3-5-16(14)12-17/h2-5,8-11,13,17H,6-7,12H2,1H3,(H,24,25,26)
• InChIKey: IUFSIDVEBSQVKT-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-2-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-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-pyridin-4-yl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.138977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.650084
• LogD (pH = 7.4): 3.6521585
• Log P: 3.6521852
• 摩尔折射率: 128.6159 cm^3
• 极化性: 40.562466 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: 2.66
• LOG S: -5.21
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3