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

• ChemBase编号: 455261
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CC(C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(CN1CC(CCC1=O)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)9-23-10-14(6-7-17(23)25)18(26)24-11-15-8-21-19(20(3,4)5)22-16(15)12-24/h8,13-14H,6-7,9-12H2,1-5H3
• InChIKey: SAQBOMNEXGQCPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4050605
• LogD (pH = 7.4): 2.4050963
• Log P: 2.4050968
• 摩尔折射率: 100.8374 cm^3
• 极化性: 38.886646 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: 1.1
• LOG S: -2.75
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4