methyl 5-{[2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)acetamido]methyl}furan-2-carboxylate

• ChemBase ID: 340711
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1(c2c(CN(CC(=O)NCc3oc(C(=O)OC)cc3)CC2)cnc1C)C#N
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C19H20N4O4/c1-12-16(7-20)15-5-6-23(10-13(15)8-21-12)11-18(24)22-9-14-3-4-17(27-14)19(25)26-2/h3-4,8H,5-6,9-11H2,1-2H3,(H,22,24)
• InChIKey: NEPCADXZWHHCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)acetamido]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[2-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)acetamido]methyl}furan-2-carboxylate
• Synonyms: methyl 5-({[(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)acetyl]amino}methyl)-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.908773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04484842
• LogD (pH = 7.4): 0.32224485
• Log P: 0.32723963
• Molar Refractivity: 97.7763 cm^3
• Polarizability: 36.948147 Å^3
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.11
• LOG S: -3.1
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 6