N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide

• ChemBase ID: 845145
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1c(onc1CNC(=O)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1)C(C)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-11(2)18-22-16(23-26-18)10-20-17(25)12-3-8-15(19-9-12)21-13-4-6-14(24)7-5-13/h3,8-9,11,13-14,24H,4-7,10H2,1-2H3,(H,19,21)(H,20,25)/t13-,14-
• InChIKey: DPWNYBJFATVJDA-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• Synonyms: 6-[(trans-4-hydroxycyclohexyl)amino]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176332
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5750123
• LogD (pH = 7.4): 1.6973053
• Log P: 1.6991233
• Molar Refractivity: 99.4487 cm^3
• Polarizability: 36.39931 Å^3
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.58
• LOG S: -3.17
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 6