2-(dimethylamino)-7-(2-methoxybenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 654005
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H20N4O4S/c1-19(2)16-17-12-10-20(9-8-11(12)15(21)18-16)25(22,23)14-7-5-4-6-13(14)24-3/h4-7H,8-10H2,1-3H3,(H,17,18,21)
• InChIKey: RDDMNWLKAHVOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-(2-methoxybenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(2-methoxybenzenesulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-[(2-methoxyphenyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.005742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19714312
• LogD (pH = 7.4): 0.20909959
• Log P: 0.21883751
• Molar Refractivity: 94.4173 cm^3
• Polarizability: 36.147083 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.17
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 3