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

• ChemBase编号: 585275
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C2CN(C(=O)C2)C2CCCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)C1CN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)19-21-9-14-10-23(12-16(14)22-19)18(26)13-8-17(25)24(11-13)15-6-4-5-7-15/h9,13,15H,4-8,10-12H2,1-3H3
• InChIKey: JLRJONBJEYEZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0371902
• LogD (pH = 7.4): 2.0372257
• Log P: 2.0372262
• 摩尔折射率: 98.9054 cm^3
• 极化性: 38.163563 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: 0.8
• LOG S: -2.48
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3