4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 654749
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1ccc(S(=O)(=O)N)cc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N4O4S/c1-10-18-14-7-9-20(8-6-13(14)15(21)19-10)16(22)11-2-4-12(5-3-11)25(17,23)24/h2-5H,6-9H2,1H3,(H2,17,23,24)(H,18,19,21)
• InChIKey: YMPIUTOIOXKSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}benzenesulfonamide
• Synonyms: 4-[(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.97618663
• LogD (pH = 7.4): -0.9828251
• Log P: -0.97609776
• Molar Refractivity: 93.0298 cm^3
• Polarizability: 35.343052 Å^3
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -2.45
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 2