N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 756950
• Molecular Formular: C24H29N5O2S
• Molecular Mass: 451.58436
• Monoisotopic Mass: 451.20419619
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1nc(sc1)C)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)Cc1csc(n1)C
• InChI: InChI=1S/C24H29N5O2S/c1-16-26-20(15-32-16)14-28(2)13-19-7-8-21(24(31)27-19)23(30)25-12-17-6-9-22-18(11-17)5-4-10-29(22)3/h6-9,11,15H,4-5,10,12-14H2,1-3H3,(H,25,30)(H,27,31)
• InChIKey: ARBLKNZUAYANGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2446114
• LogD (pH = 7.4): 1.7776852
• Log P: 1.7895244
• Molar Refractivity: 130.6194 cm^3
• Polarizability: 48.304886 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -5.46
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7