2-{3-[6-amino-5-cyano-4-(pyridin-3-yl)pyridin-2-yl]-1H-indol-1-yl}propanoic acid

• ChemBase ID: 704700
• Molecular Formular: C22H17N5O2
• Molecular Mass: 383.40268
• Monoisotopic Mass: 383.13822481
• SMILES: n1(cc(c2nc(c(c(c2)c2cnccc2)C#N)N)c2c1cccc2)C(C(=O)O)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cn(c2c1cccc2)C(C(=O)O)C
• InChI: InChI=1S/C22H17N5O2/c1-13(22(28)29)27-12-18(15-6-2-3-7-20(15)27)19-9-16(14-5-4-8-25-11-14)17(10-23)21(24)26-19/h2-9,11-13H,1H3,(H2,24,26)(H,28,29)
• InChIKey: CPIVQXBVJRYTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[6-amino-5-cyano-4-(pyridin-3-yl)pyridin-2-yl]-1H-indol-1-yl}propanoic acid
• IUPAC Traditional name: 2-{3-[6-amino-5-cyano-4-(pyridin-3-yl)pyridin-2-yl]indol-1-yl}propanoic acid
• Synonyms: 2-[3-(6'-amino-5'-cyano-3,4'-bipyridin-2'-yl)-1H-indol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7549722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.609757
• LogD (pH = 7.4): 0.02158951
• Log P: 2.3674595
• Molar Refractivity: 108.9418 cm^3
• Polarizability: 44.708557 Å^3
• Polar Surface Area: 117.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.38
• LOG S: -4.75
• Polar Surface Area: 117.82 Å^2
• Rotatable Bonds: 4