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

• ChemBase ID: 665107
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c3nccnc3ccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H18N6O2/c1-23(2)18-21-14-10-24(9-6-11(14)16(25)22-18)17(26)12-4-3-5-13-15(12)20-8-7-19-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,21,22,25)
• InChIKey: OVRXCMRKBYGASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08191062
• LogD (pH = 7.4): -0.06288868
• Log P: -0.05304914
• Molar Refractivity: 96.267 cm^3
• Polarizability: 36.847984 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.38
• LOG S: -1.89
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2