5-chloro-4,6-dimethyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 674418
• Molecular Formular: C16H19ClN4O2S
• Molecular Mass: 366.86566
• Monoisotopic Mass: 366.09172455
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H19ClN4O2S/c1-9-12(15(23)19-10(2)13(9)17)14(22)18-7-11-8-24-16(20-11)21-5-3-4-6-21/h8H,3-7H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: VSVKFBAEIDTNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-4,6-dimethyl-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6372936
• LogD (pH = 7.4): 1.6356416
• Log P: 1.6376979
• Molar Refractivity: 96.3975 cm^3
• Polarizability: 35.587593 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.03
• LOG S: -3.21
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4