6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 418687
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1CC1)CCC)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)CC1CC1
• InChI: InChI=1S/C24H28N4O2/c1-2-11-28(15-17-7-8-17)16-20-9-10-21(24(30)27-20)23(29)26-14-18-12-19-5-3-4-6-22(19)25-13-18/h3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H,26,29)(H,27,30)
• InChIKey: BFEISHJPKGPESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-N-(3-quinolinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.238856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.807331
• LogD (pH = 7.4): 0.79038274
• Log P: 2.1686761
• Molar Refractivity: 119.6766 cm^3
• Polarizability: 46.58382 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -4.56
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7