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

• ChemBase编号: 648143
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC(C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)8-22-9-13(6-16(22)24)17(25)23-10-14-7-20-18(19(3,4)5)21-15(14)11-23/h7,12-13H,6,8-11H2,1-5H3
• InChIKey: SHSQGOSMBHTEDV-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-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9848216
• LogD (pH = 7.4): 1.9848572
• Log P: 1.9848577
• 摩尔折射率: 96.2364 cm^3
• 极化性: 37.048576 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.32
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4