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

• ChemBase ID: 509468
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)C[C@H](CC1)O
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CC[C@@H](C1)O
• InChI: InChI=1S/C16H20N4O2S/c1-2-12-10-23-15(19-12)8-18-16(22)11-3-4-14(17-7-11)20-6-5-13(21)9-20/h3-4,7,10,13,21H,2,5-6,8-9H2,1H3,(H,18,22)/t13-/m0/s1
• InChIKey: KEOPENHVQGMOHG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9942849
• LogD (pH = 7.4): 1.0776478
• Log P: 1.0788294
• Molar Refractivity: 89.8436 cm^3
• Polarizability: 33.523315 Å^3
• Polar Surface Area: 78.35 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: 1.34
• LOG S: -4.69
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4