(1S,6R)-3-methyl-9-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 508693
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H24N6/c1-24-9-6-14-2-3-15(12-24)25(14)19-16-10-21-11-17(16)22-18(23-19)13-4-7-20-8-5-13/h4-5,7-8,14-15,21H,2-3,6,9-12H2,1H3/t14-,15+/m1/s1
• InChIKey: OOHBETVPTBJCAL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-methyl-9-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: 4-[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3411164
• LogD (pH = 7.4): 0.030265268
• Log P: 1.8306894
• 摩尔折射率: 109.7959 cm^3
• 极化性: 38.33649 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -0.78
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2