1-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopentyl)pyrrolidine

• ChemBase编号: 657723
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C18H26N4O/c1-2-16-19-11-14-12-21(13-15(14)20-16)17(23)18(7-3-4-8-18)22-9-5-6-10-22/h11H,2-10,12-13H2,1H3
• InChIKey: WKTJGRFUVARPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopentyl)pyrrolidine
• IUPAC传统名: 1-(1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopentyl)pyrrolidine
• 别名: 2-ethyl-6-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1258157
• LogD (pH = 7.4): 0.62112576
• Log P: 1.9403071
• 摩尔折射率: 90.2429 cm^3
• 极化性: 34.785206 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3