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

• ChemBase ID: 461292
• Molecular Formular: C20H25N5O3S
• Molecular Mass: 415.5092
• Monoisotopic Mass: 415.16781069
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CC(O)(CCC1)C)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc([nH]c1=O)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C20H25N5O3S/c1-13-9-25-11-15(23-19(25)29-13)8-21-17(26)16-5-4-14(22-18(16)27)10-24-7-3-6-20(2,28)12-24/h4-5,9,11,28H,3,6-8,10,12H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: MTJMYOYQSHCELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.171291
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.119717
• LogD (pH = 7.4): -0.35997394
• Log P: 0.21259765
• Molar Refractivity: 124.6709 cm^3
• Polarizability: 42.190403 Å^3
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.8
• LOG S: -2.91
• Polar Surface Area: 102.73 Å^2
• Rotatable Bonds: 5