1-propyl-4-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 599144
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C18H22N6O/c1-2-6-24-11-13(7-16(24)25)21-18-14-9-20-10-15(14)22-17(23-18)12-4-3-5-19-8-12/h3-5,8,13,20H,2,6-7,9-11H2,1H3,(H,21,22,23)
• InChIKey: HDQTVWUJVVPQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-4-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-propyl-4-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one
• 别名: 1-propyl-4-{[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 17.444035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2203797
• LogD (pH = 7.4): 0.47091043
• Log P: 0.91240495
• 摩尔折射率: 107.1376 cm^3
• 极化性: 36.899723 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.42
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5