N-benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide

• ChemBase ID: 687693
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(N1CCc2c(=O)[nH]c(nc2CC1)C)NCc1ccccc1
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H20N4O3S/c1-12-18-15-8-10-20(9-7-14(15)16(21)19-12)24(22,23)17-11-13-5-3-2-4-6-13/h2-6,17H,7-11H2,1H3,(H,18,19,21)
• InChIKey: MZAPRUDWRUWKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• IUPAC Traditional name: N-benzyl-2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• Synonyms: N-benzyl-2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44925025
• LogD (pH = 7.4): -0.45491692
• Log P: -0.4491694
• Molar Refractivity: 92.0864 cm^3
• Polarizability: 35.844856 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.22
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2