3-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}sulfonyl)-N,N-dimethylbenzamide

• ChemBase编号: 657694
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1Cc2c(=O)n(c(nc2C1)C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)N(C)C
• InChI: InChI=1S/C17H20N4O4S/c1-11-18-15-10-21(9-14(15)17(23)20(11)4)26(24,25)13-7-5-6-12(8-13)16(22)19(2)3/h5-8H,9-10H2,1-4H3
• InChIKey: DCLQAYADZHGMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}sulfonyl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-ylsulfonyl}-N,N-dimethylbenzamide
• 别名: 3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)sulfonyl]-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.653691
• LogD (pH = 7.4): -0.6536905
• Log P: -0.6536905
• 摩尔折射率: 98.0995 cm^3
• 极化性: 37.17063 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.36
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2