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

• ChemBase ID: 519570
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2n(ccn2)C(C)C)cc1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CNC(=O)c1ccc(nc1)NCc1nccn1C(C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-12(2)19-24-16(25-28-19)10-23-18(27)14-5-6-15(21-9-14)22-11-17-20-7-8-26(17)13(3)4/h5-9,12-13H,10-11H2,1-4H3,(H,21,22)(H,23,27)
• InChIKey: UUFTVFLGDFQFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4202553
• LogD (pH = 7.4): 2.060219
• Log P: 2.0781407
• Molar Refractivity: 107.7235 cm^3
• Polarizability: 39.13658 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.58
• LOG S: -3.35
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 8