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

• ChemBase ID: 338117
• Molecular Formular: C20H25N5O3S
• Molecular Mass: 415.5092
• Monoisotopic Mass: 415.16781069
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(C1CCOCC1)C)cc(s2)C
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H25N5O3S/c1-13-10-25-12-15(23-20(25)29-13)9-21-18(26)17-4-3-14(22-19(17)27)11-24(2)16-5-7-28-8-6-16/h3-4,10,12,16H,5-9,11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: WJWSQMHMXUGIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[methyl(oxan-4-yl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[methyl(oxan-4-yl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7864392
• LogD (pH = 7.4): -1.0148407
• Log P: -0.03523416
• Molar Refractivity: 125.0047 cm^3
• Polarizability: 42.260498 Å^3
• Polar Surface Area: 87.97 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: 0.57
• LOG S: -2.72
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6