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

• ChemBase编号: 712610
• 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)c1ncccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCCc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C21H20N6/c1-27-21-16(13-23-27)19(25-20(26-21)18-10-4-5-12-22-18)24-17-11-6-8-14-7-2-3-9-15(14)17/h2-5,7,9-10,12-13,17H,6,8,11H2,1H3,(H,24,25,26)
• InChIKey: UILXDGXVUAEOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1851873
• LogD (pH = 7.4): 4.1852374
• Log P: 4.185238
• 摩尔折射率: 128.0899 cm^3
• 极化性: 40.648205 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: 2.82
• LOG S: -4.21
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3