N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 530782
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c(c(nc(n1)c1ccncc1)N[C@H]1[C@H]3C[C@@H](C1)CC3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(N[C@@H]1C[C@@H]3C[C@H]1CC3)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C19H22N6/c1-11-16-18(21-15-10-12-3-4-14(15)9-12)22-17(13-5-7-20-8-6-13)23-19(16)25(2)24-11/h5-8,12,14-15H,3-4,9-10H2,1-2H3,(H,21,22,23)/t12-,14+,15+/m0/s1
• InChIKey: OBDSKYHDHIUVFT-NWANDNLSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.114658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8324344
• LogD (pH = 7.4): 2.8345675
• Log P: 2.834595
• 摩尔折射率: 119.8902 cm^3
• 极化性: 37.667713 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: 2.3
• LOG S: -3.6
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3