N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 672524
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: c12nc(nc(c1cnn2C)NC1c2ncccc2CC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCc2c1nccc2)c1cccnc1
• InChI: InChI=1S/C19H17N7/c1-26-19-14(11-22-26)18(24-17(25-19)13-5-2-8-20-10-13)23-15-7-6-12-4-3-9-21-16(12)15/h2-5,8-11,15H,6-7H2,1H3,(H,23,24,25)
• InChIKey: LFULRHVSFSMHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.775637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4036012
• LogD (pH = 7.4): 2.417057
• Log P: 2.4172301
• 摩尔折射率: 121.2569 cm^3
• 极化性: 37.88395 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.06
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3