N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 386914
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: CC(CC(c1cccnc1)Nc1nc(nc2c1CNC2)c1cccnc1)(C)C
• InChI: InChI=1S/C22H26N6/c1-22(2,3)10-18(15-6-4-8-23-11-15)26-21-17-13-25-14-19(17)27-20(28-21)16-7-5-9-24-12-16/h4-9,11-12,18,25H,10,13-14H2,1-3H3,(H,26,27,28)
• InChIKey: TXOYRKBKYPDYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.013664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0719017
• LogD (pH = 7.4): 2.8312976
• Log P: 3.273137
• 摩尔折射率: 122.7874 cm^3
• 极化性: 43.292305 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -0.95
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6