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

• ChemBase ID: 443962
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1C(CCC1)C)cc(s2)C
• Canonical SMILES: CC1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C19H23N5O2S/c1-12-4-3-7-23(12)10-14-5-6-16(18(26)21-14)17(25)20-8-15-11-24-9-13(2)27-19(24)22-15/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: VQRPBJYVJZZFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.182852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8366396
• LogD (pH = 7.4): -0.050215557
• Log P: 0.8520296
• Molar Refractivity: 118.489 cm^3
• Polarizability: 39.704613 Å^3
• Polar Surface Area: 78.74 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: 1.6
• LOG S: -3.38
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 5