1-tert-butyl-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one

• ChemBase编号: 443519
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)C2CN(C(=O)C2)C(C)(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-14-18-7-12-8-20(10-13(12)19-14)16(23)11-6-15(22)21(9-11)17(2,3)4/h7,11H,5-6,8-10H2,1-4H3
• InChIKey: GOMDIIQGKFBPDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5495279
• LogD (pH = 7.4): 0.54960644
• Log P: 0.54960746
• 摩尔折射率: 87.2223 cm^3
• 极化性: 33.375786 Å^3
• 极化表面积: 66.4 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: -0.17
• LOG S: -2.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3