2-(3-{2-amino-3-cyano-5H,7H,8H-pyrano[4,3-b]pyridin-4-yl}-1H-indol-1-yl)acetic acid

• ChemBase ID: 847960
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)cn(c2c1cccc2)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c3c1cccc3)CC(=O)O)COCC2
• InChI: InChI=1S/C19H16N4O3/c20-7-12-18(14-10-26-6-5-15(14)22-19(12)21)13-8-23(9-17(24)25)16-4-2-1-3-11(13)16/h1-4,8H,5-6,9-10H2,(H2,21,22)(H,24,25)
• InChIKey: KNOZCHCOCNMZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-amino-3-cyano-5H,7H,8H-pyrano[4,3-b]pyridin-4-yl}-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-{2-amino-3-cyano-5H,7H,8H-pyrano[4,3-b]pyridin-4-yl}indol-1-yl)acetic acid
• Synonyms: [3-(2-amino-3-cyano-7,8-dihydro-5H-pyrano[4,3-b]pyridin-4-yl)-1H-indol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5781646
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34992373
• LogD (pH = 7.4): -1.6405097
• Log P: 1.2337167
• Molar Refractivity: 96.1395 cm^3
• Polarizability: 38.153122 Å^3
• Polar Surface Area: 114.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -3.63
• Polar Surface Area: 114.16 Å^2
• Rotatable Bonds: 3