1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 784273
• Molecular Formular: C19H18N4O5
• Molecular Mass: 382.37002
• Monoisotopic Mass: 382.1277197
• SMILES: c1(c(=O)c(cn(c1)CCNc1[nH]c(=O)cc(n1)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: Cc1nc(NCCn2cc(Oc3ccccc3)c(=O)c(c2)C(=O)O)[nH]c(=O)c1
• InChI: InChI=1S/C19H18N4O5/c1-12-9-16(24)22-19(21-12)20-7-8-23-10-14(18(26)27)17(25)15(11-23)28-13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H2,20,21,22,24)
• InChIKey: AZMXZXNWEJBZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• Synonyms: 1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4109504
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.636491
• LogD (pH = 7.4): -2.04147
• Log P: 0.3312466
• Molar Refractivity: 101.9859 cm^3
• Polarizability: 37.63715 Å^3
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.73
• LOG S: -3.46
• Polar Surface Area: 126.31 Å^2
• Rotatable Bonds: 7