2-({4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase ID: 772073
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(nc2c(cc1CO)cccc2C)c1c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cc(NCC(=O)O)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H18N4O3/c1-11-3-2-4-12-7-13(10-25)19(24-18(11)12)15-8-16(22-9-17(26)27)23-20-14(15)5-6-21-20/h2-8,25H,9-10H2,1H3,(H,26,27)(H2,21,22,23)
• InChIKey: ODGORQXECRMZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC Traditional name: ({4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• Synonyms: N-{4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409617
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2761339
• LogD (pH = 7.4): -0.29596156
• Log P: 1.5192195
• Molar Refractivity: 102.0747 cm^3
• Polarizability: 41.106865 Å^3
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.43
• LOG S: -3.78
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 5