N-(1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)methanesulfonamide

• ChemBase编号: 635052
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)C(NS(=O)(=O)C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C16H18N4O3S/c1-11(19-24(2,22)23)16(21)20-9-13-8-17-15(18-14(13)10-20)12-6-4-3-5-7-12/h3-8,11,19H,9-10H2,1-2H3
• InChIKey: ZBWPZWLAHVFWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)methanesulfonamide
• IUPAC传统名: N-(1-oxo-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)methanesulfonamide
• 别名: N-[1-methyl-2-oxo-2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)ethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.123884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.680896
• LogD (pH = 7.4): 0.68017393
• Log P: 0.6809229
• 摩尔折射率: 99.8781 cm^3
• 极化性: 35.66906 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.27
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3