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

• ChemBase ID: 334084
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)C)OC)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O)OC
• InChI: InChI=1S/C16H19N3O5S/c1-10-6-14(24-3)15(7-13(10)23-2)25(21,22)19-5-4-11-12(8-19)17-9-18-16(11)20/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,20)
• InChIKey: QLRBPTMZFMEFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.26262698
• LogD (pH = 7.4): 0.2585331
• Log P: 0.26268232
• Molar Refractivity: 92.5631 cm^3
• Polarizability: 35.636898 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -3.49
• Polar Surface Area: 101.59 Å^2
• Rotatable Bonds: 3