8-methoxy-4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 701720
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C1c3c(NC(=O)C1)c(OC)ccc3)CC2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H18N4O4/c1-26-14-4-2-3-10-12(7-15(23)21-16(10)14)18(25)22-6-5-11-13(8-22)19-9-20-17(11)24/h2-4,9,12H,5-8H2,1H3,(H,21,23)(H,19,20,24)
• InChIKey: RNXXBNBNDZWQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 8-methoxy-4-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-[(8-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.739982
• LogD (pH = 7.4): -0.74407494
• Log P: -0.7399236
• Molar Refractivity: 95.0908 cm^3
• Polarizability: 35.089127 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.84
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 2