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

• ChemBase编号: 386869
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C18H21N3O2S/c1-11(2)4-17-19-7-14-8-21(9-15(14)20-17)18(23)6-13-5-16(12(3)22)24-10-13/h5,7,10-11H,4,6,8-9H2,1-3H3
• InChIKey: IJJDNUGMMWTSGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.282178
• LogD (pH = 7.4): 2.2822444
• Log P: 2.2822452
• 摩尔折射率: 93.9841 cm^3
• 极化性: 35.68435 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.59
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5