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

• ChemBase编号: 741498
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cc(cc(c1)OC)CC(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)5-19-21-10-15-11-23(12-18(15)22-19)20(24)8-14-6-16(25-3)9-17(7-14)26-4/h6-7,9-10,13H,5,8,11-12H2,1-4H3
• InChIKey: GIXGMOSNUQTTDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5075004
• LogD (pH = 7.4): 2.507567
• Log P: 2.5075676
• 摩尔折射率: 99.6178 cm^3
• 极化性: 38.29846 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.25
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6