N-methyl-N-(4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methanesulfonamide

• ChemBase ID: 466270
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C16H18N4O4S/c1-19(25(2,23)24)12-5-3-11(4-6-12)16(22)20-8-7-13-14(9-20)17-10-18-15(13)21/h3-6,10H,7-9H2,1-2H3,(H,17,18,21)
• InChIKey: RWUYGOPKPDXEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methanesulfonamide
• IUPAC Traditional name: N-methyl-N-(4-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methanesulfonamide
• Synonyms: N-methyl-N-{4-[(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]phenyl}methanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.1
• LOG S: -2.21
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.0940285
• LogD (pH = 7.4): -1.0981166
• Log P: -1.0939717
• Molar Refractivity: 93.0959 cm^3
• Polarizability: 35.37171 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.365077
• H Acceptors: 5