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

• ChemBase编号: 856150
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1c2c(CC1)cccc2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N[C@H]1CCc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C20H18N6/c1-26-20-16(12-22-26)19(24-18(25-20)14-6-4-10-21-11-14)23-17-9-8-13-5-2-3-7-15(13)17/h2-7,10-12,17H,8-9H2,1H3,(H,23,24,25)/t17-/m0/s1
• InChIKey: QMXRFJWIJLWEHT-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.703936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3696852
• LogD (pH = 7.4): 3.3777812
• Log P: 3.3778856
• 摩尔折射率: 123.8609 cm^3
• 极化性: 38.795418 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: 2.26
• LOG S: -3.63
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3