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

• ChemBase ID: 390116
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(C(=O)N)C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(C(C(=O)N)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H23N5O3/c1-13(19(22)27)26(2)12-16-7-8-17(21(29)25-16)20(28)24-11-14-9-15-5-3-4-6-18(15)23-10-14/h3-10,13H,11-12H2,1-2H3,(H2,22,27)(H,24,28)(H,25,29)
• InChIKey: UTXBFPXJQDRONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.165122
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0164019
• LogD (pH = 7.4): -0.041487414
• Log P: 0.006680429
• Molar Refractivity: 110.8627 cm^3
• Polarizability: 42.975746 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.05
• LOG S: -2.48
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 7