N-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 848544
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(NCC(=O)N1Cc2c(nc(nc2)CC(C)C)C1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CNS(=O)(=O)C)C
• InChI: InChI=1S/C13H20N4O3S/c1-9(2)4-12-14-5-10-7-17(8-11(10)16-12)13(18)6-15-21(3,19)20/h5,9,15H,4,6-8H2,1-3H3
• InChIKey: UYDUTOGMOZUGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.94852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30985448
• LogD (pH = 7.4): -0.3108941
• Log P: -0.30977255
• 摩尔折射率: 78.374 cm^3
• 极化性: 30.904459 Å^3
• 极化表面积: 92.26 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: 1
• Log P: -0.66
• LOG S: -2.23
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4