N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 432929
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1c(nc2c(c1NCCC1=CC[C@@H]3C([C@H]1C3)(C)C)CNC2)c1ccncc1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CCNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C22H27N5/c1-22(2)16-4-3-14(18(22)11-16)7-10-25-21-17-12-24-13-19(17)26-20(27-21)15-5-8-23-9-6-15/h3,5-6,8-9,16,18,24H,4,7,10-13H2,1-2H3,(H,25,26,27)/t16-,18-/m0/s1
• InChIKey: HINDSXZOIFMZCO-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.547295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.036516
• LogD (pH = 7.4): 2.7248156
• Log P: 3.1720734
• 摩尔折射率: 120.7549 cm^3
• 极化性: 42.109974 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.36
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5