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

• ChemBase编号: 347710
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C17H20N6O/c1-2-23-10-12(7-15(23)24)20-17-13-8-19-9-14(13)21-16(22-17)11-3-5-18-6-4-11/h3-6,12,19H,2,7-10H2,1H3,(H,20,21,22)
• InChIKey: VUPZCFZSIUVJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.487295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7147667
• LogD (pH = 7.4): -0.026984466
• Log P: 0.41919595
• 摩尔折射率: 102.6136 cm^3
• 极化性: 35.057404 Å^3
• 极化表面积: 83.04 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: 2
• Log P: -1.37
• LOG S: -1.71
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4