3-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 687462
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C16H21N3O3S/c1-11(2)5-15-17-7-13-8-19(9-14(13)18-15)16(20)6-12-3-4-23(21,22)10-12/h3-4,7,11-12H,5-6,8-10H2,1-2H3
• InChIKey: CBSQUHQFCRKUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 6-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.764452
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36791632
• LogD (pH = 7.4): 0.36798316
• Log P: 0.36798403
• 摩尔折射率: 87.9923 cm^3
• 极化性: 34.278877 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.66
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4