N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 543864
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C16H20N4OS/c1-2-13-11-22-15(19-13)10-18-16(21)12-5-6-14(17-9-12)20-7-3-4-8-20/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,18,21)
• InChIKey: TVRRQKQEILFLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1-pyrrolidinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.307905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.137184
• LogD (pH = 7.4): 2.2252707
• Log P: 2.226527
• Molar Refractivity: 88.5257 cm^3
• Polarizability: 32.870872 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -5.38
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4