1-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

• ChemBase编号: 707080
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(nc(nc1c1cnccc1)N)CN(C2)C(=O)CCN1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1cccnc1)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H24N6O/c21-20-23-17-12-26(11-16(17)19(24-20)14-2-1-6-22-9-14)18(27)5-7-25-10-13-3-4-15(25)8-13/h1-2,6,9,13,15H,3-5,7-8,10-12H2,(H2,21,23,24)/t13-,15+/m1/s1
• InChIKey: PKKWLBKQJPKMTG-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
• IUPAC传统名: 1-[2-amino-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
• 别名: 6-{3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.305712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.777607
• LogD (pH = 7.4): -1.5325795
• Log P: 0.64607346
• 摩尔折射率: 103.5029 cm^3
• 极化性: 40.53265 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.27
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4