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

• ChemBase ID: 647299
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: n1c(onc1CNC(=O)c1cnc(N[C@@H](C(=O)N)C(C)C)cc1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CNC(=O)c1ccc(nc1)N[C@@H](C(=O)N)C(C)C)C
• InChI: InChI=1S/C17H24N6O3/c1-9(2)14(15(18)24)21-12-6-5-11(7-19-12)16(25)20-8-13-22-17(10(3)4)26-23-13/h5-7,9-10,14H,8H2,1-4H3,(H2,18,24)(H,19,21)(H,20,25)/t14-/m1/s1
• InChIKey: IBZSTUFKGQLHNQ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1R)-1-carbamoyl-2-methylpropyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(1R)-1-carbamoyl-2-methylpropyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-{[(1R)-1-(aminocarbonyl)-2-methylpropyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144206
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3732874
• LogD (pH = 7.4): 1.4753684
• Log P: 1.4768469
• Molar Refractivity: 98.1613 cm^3
• Polarizability: 35.899174 Å^3
• Polar Surface Area: 136.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.54
• LOG S: -3.14
• Polar Surface Area: 136.03 Å^2
• Rotatable Bonds: 8