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

• ChemBase ID: 657694
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}sulfonyl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-ylsulfonyl}-N,N-dimethylbenzamide
• Synonyms: 3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)sulfonyl]-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.653691
• LogD (pH = 7.4): -0.6536905
• Log P: -0.6536905
• Molar Refractivity: 98.0995 cm^3
• Polarizability: 37.17063 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -2.36
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 2