1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one

• ChemBase编号: 730020
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)C(c2ccccc2)CC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)cnc(n2)CC(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-4-17(15-8-6-5-7-9-15)20(24)23-12-16-11-21-19(10-14(2)3)22-18(16)13-23/h5-9,11,14,17H,4,10,12-13H2,1-3H3
• InChIKey: RMKQLBDWLVLLCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8565693
• LogD (pH = 7.4): 3.8566358
• Log P: 3.8566368
• 摩尔折射率: 95.8669 cm^3
• 极化性: 36.947353 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.02
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5