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

• ChemBase ID: 791018
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H17N3O4/c1-22-13-5-3-4-11(14(13)23-2)16(21)19-7-6-10-12(8-19)17-9-18-15(10)20/h3-5,9H,6-8H2,1-2H3,(H,17,18,20)
• InChIKey: IIKXSSVXNCLURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.54
• LOG S: -1.96
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.006187811
• LogD (pH = 7.4): -0.010274482
• Log P: -0.006129532
• Molar Refractivity: 84.4424 cm^3
• Polarizability: 31.38973 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.365077
• H Acceptors: 5
• H Donor: 1