2-{4-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-2-yl)pyridin-4-yl]phenoxy}propanoic acid

• ChemBase ID: 556881
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(c(nc(c2n(ccc2)C)cc1c1ccc(OC(C(=O)O)C)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)OC(C(=O)O)C)c1cccn1C
• InChI: InChI=1S/C20H18N4O3/c1-12(20(25)26)27-14-7-5-13(6-8-14)15-10-17(18-4-3-9-24(18)2)23-19(22)16(15)11-21/h3-10,12H,1-2H3,(H2,22,23)(H,25,26)
• InChIKey: SNVQJWRQLQUMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-2-yl)pyridin-4-yl]phenoxy}propanoic acid
• IUPAC Traditional name: 2-{4-[2-amino-3-cyano-6-(1-methylpyrrol-2-yl)pyridin-4-yl]phenoxy}propanoic acid
• Synonyms: 2-{4-[2-amino-3-cyano-6-(1-methyl-1H-pyrrol-2-yl)pyridin-4-yl]phenoxy}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4148855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.96959454
• LogD (pH = 7.4): -0.25965703
• Log P: 2.765668
• Molar Refractivity: 101.1117 cm^3
• Polarizability: 40.477306 Å^3
• Polar Surface Area: 114.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -4.39
• Polar Surface Area: 114.16 Å^2
• Rotatable Bonds: 5