6-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 699240
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(CC1)N(C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C23H27N5O2/c1-27(2)19-9-10-28(15-19)14-18-7-8-20(23(30)26-18)22(29)25-13-16-11-17-5-3-4-6-21(17)24-12-16/h3-8,11-12,19H,9-10,13-15H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: ODHVDLSOELVJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 6-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.251809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6906374
• LogD (pH = 7.4): -1.327691
• Log P: 0.4285909
• Molar Refractivity: 119.0477 cm^3
• Polarizability: 46.263012 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -3.21
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6