4-methoxy-3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 662578
• Molecular Formular: C16H18N4O5S
• Molecular Mass: 378.40292
• Monoisotopic Mass: 378.0997907
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(S(=O)(=O)N)ccc1OC)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)S(=O)(=O)N
• InChI: InChI=1S/C16H18N4O5S/c1-9-18-13-8-20(6-5-11(13)15(21)19-9)16(22)12-7-10(26(17,23)24)3-4-14(12)25-2/h3-4,7H,5-6,8H2,1-2H3,(H2,17,23,24)(H,18,19,21)
• InChIKey: LNUFURNISADTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-3-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzenesulfonamide
• Synonyms: 4-methoxy-3-[(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.181551
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1938099
• LogD (pH = 7.4): -1.200043
• Log P: -1.1937288
• Molar Refractivity: 94.6276 cm^3
• Polarizability: 36.07018 Å^3
• Polar Surface Area: 131.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.58
• LOG S: -2.77
• Polar Surface Area: 135.45 Å^2
• Rotatable Bonds: 3