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

• ChemBase编号: 384656
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CO[C@@H]1CCC[C@H]1Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C23H25N5O/c1-2-6-16(7-3-1)15-29-21-10-4-9-19(21)26-23-18-13-25-14-20(18)27-22(28-23)17-8-5-11-24-12-17/h1-3,5-8,11-12,19,21,25H,4,9-10,13-15H2,(H,26,27,28)/t19-,21-/m1/s1
• InChIKey: ZQIYUKLVVWNSMR-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.135813
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1789938
• LogD (pH = 7.4): 2.8701892
• Log P: 3.3115149
• 摩尔折射率: 124.9027 cm^3
• 极化性: 44.145912 Å^3
• 极化表面积: 71.96 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: 1.87
• LOG S: -2.61
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6