6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid

• ChemBase ID: 585118
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)O)cc1)NC1CCNCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H19N5O2/c24-18(25)11-1-2-15(21-10-11)14-9-16(22-12-3-6-19-7-4-12)23-17-13(14)5-8-20-17/h1-2,5,8-10,12,19H,3-4,6-7H2,(H,24,25)(H2,20,22,23)
• InChIKey: LRVZQQOPTRFFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.491482
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.259346
• LogD (pH = 7.4): -1.0697333
• Log P: -1.070525
• Molar Refractivity: 95.4674 cm^3
• Polarizability: 37.50042 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.36
• LOG S: -2.82
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4