6-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 619286
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: n1(c(cc2c1CN(Cc1nc3c(c(c1)O)cccc3Cl)CC2)C(=O)NC)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H21ClN4O2/c1-22-20(27)16-8-12-6-7-25(11-17(12)24(16)2)10-13-9-18(26)14-4-3-5-15(21)19(14)23-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: NOWXGHWKBLRWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-N,1-dimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.90053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2970603
• LogD (pH = 7.4): 2.4329422
• Log P: 2.4364889
• Molar Refractivity: 106.0933 cm^3
• Polarizability: 41.252262 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -4.11
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3