5-cyano-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 572947
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: N#Cc1cc(C(=O)NCc2cccnc2Oc2ccc(nc2)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H17N5O3/c1-12-5-6-16(11-23-12)28-20-14(4-3-7-22-20)10-24-19(27)17-8-15(9-21)18(26)25-13(17)2/h3-8,11H,10H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: SMQJYYVUIRFTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-cyano-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-cyano-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.883143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2450211
• LogD (pH = 7.4): -0.1016428
• Log P: 0.30154207
• Molar Refractivity: 103.0807 cm^3
• Polarizability: 38.27661 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.0
• LOG S: -3.51
• Polar Surface Area: 120.76 Å^2
• Rotatable Bonds: 5