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

• ChemBase ID: 742969
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c1(c2ncc(C(=O)O)cc2Cl)c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: Clc1cc(cnc1c1cc(NC2CCNCC2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C18H18ClN5O2/c19-14-7-10(18(25)26)9-22-16(14)13-8-15(23-11-1-4-20-5-2-11)24-17-12(13)3-6-21-17/h3,6-9,11,20H,1-2,4-5H2,(H,25,26)(H2,21,23,24)
• InChIKey: YDDXXGRNLVUVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.445634
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5611365
• LogD (pH = 7.4): -0.4640329
• Log P: -0.46552143
• Molar Refractivity: 100.2722 cm^3
• Polarizability: 39.39232 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: 2.5
• LOG S: -4.05
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4