N-{2-[(2,3,6-trimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 669442
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCNC(=O)c1cccnc1)c(c(n2)C)C
• InChI: InChI=1S/C21H22N4O2/c1-13-6-7-18-17(11-13)19(14(2)15(3)25-18)21(27)24-10-9-23-20(26)16-5-4-8-22-12-16/h4-8,11-12H,9-10H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: IBVUWTLGBNQCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2,3,6-trimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(2,3,6-trimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: 2,3,6-trimethyl-N-{2-[(3-pyridinylcarbonyl)amino]ethyl}-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0034528
• LogD (pH = 7.4): 2.0215604
• Log P: 2.0217946
• Molar Refractivity: 104.5355 cm^3
• Polarizability: 40.281597 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.92
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5