N-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase ID: 595636
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(c2ncccc2)CCC1)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-15(26)23-17-9-10-19-16(13-17)7-8-18(24-19)14-25-12-4-6-21(25)20-5-2-3-11-22-20/h2-3,5,7-11,13,21H,4,6,12,14H2,1H3,(H,23,26)
• InChIKey: KSOWXYYGIVLFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide
• Synonyms: N-{2-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]quinolin-6-yl}acetamide

CALCULATED PROPERTIES

JChem

• Log P: 2.5975058
• Molar Refractivity: 102.0826 cm^3
• Polarizability: 40.553566 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.31273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2187068
• LogD (pH = 7.4): 2.4865928

供应商提供(Chembridge)

• Log P: 1.34
• LOG S: -1.57
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1