2-(2-{2-amino-3-cyano-5H,7H,8H-pyrano[4,3-b]pyridin-4-yl}-6-methoxyphenoxy)propanoic acid

• ChemBase ID: 692666
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: c1(c(c(nc2c1COCC2)N)C#N)c1c(OC(C(=O)O)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)c1c(C#N)c(N)nc2c1COCC2
• InChI: InChI=1S/C19H19N3O5/c1-10(19(23)24)27-17-11(4-3-5-15(17)25-2)16-12(8-20)18(21)22-14-6-7-26-9-13(14)16/h3-5,10H,6-7,9H2,1-2H3,(H2,21,22)(H,23,24)
• InChIKey: RRRVQRDHHYNMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-amino-3-cyano-5H,7H,8H-pyrano[4,3-b]pyridin-4-yl}-6-methoxyphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-{2-amino-3-cyano-5H,7H,8H-pyrano[4,3-b]pyridin-4-yl}-6-methoxyphenoxy)propanoic acid
• Synonyms: 2-[2-(2-amino-3-cyano-7,8-dihydro-5H-pyrano[4,3-b]pyridin-4-yl)-6-methoxyphenoxy]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6277125
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.89903295
• LogD (pH = 7.4): -1.7887799
• Log P: 0.9966822
• Molar Refractivity: 97.5766 cm^3
• Polarizability: 38.016335 Å^3
• Polar Surface Area: 127.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.56
• LOG S: -3.1
• Polar Surface Area: 127.69 Å^2
• Rotatable Bonds: 5