N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 864391
• Molecular Formular: C27H27ClN4O3
• Molecular Mass: 490.98128
• Monoisotopic Mass: 490.17716842
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CCCC1)Cc1occc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C27H27ClN4O3/c1-17-12-23(26(33)29-18(17)2)27(34)32(16-22-6-5-11-35-22)15-20-13-19-7-8-21(28)14-24(19)30-25(20)31-9-3-4-10-31/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3,(H,29,33)
• InChIKey: MPHQDDGVMUALFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0160794
• LogD (pH = 7.4): 4.068332
• Log P: 4.0691395
• Molar Refractivity: 138.4616 cm^3
• Polarizability: 52.651257 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -7.43
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 6