1-(2-methylpropyl)-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one

• ChemBase编号: 688651
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC(C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)10-24-11-16(8-19(24)26)21(27)25-12-17-9-22-20(23-18(17)13-25)15-6-4-3-5-7-15/h3-7,9,14,16H,8,10-13H2,1-2H3
• InChIKey: PPLSALYHSAXOSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.0526514
• Log P: 2.0526516
• 摩尔折射率: 113.3207 cm^3
• 极化性: 40.022392 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.052634

Provided by Chembridge

• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0