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

• ChemBase ID: 769263
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCN2CCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCCN1CCCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)18-22-16(23-26-18)12-21-17(25)14-5-6-15(20-11-14)19-7-10-24-8-3-4-9-24/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,20)(H,21,25)
• InChIKey: XOLZAGCOJUNGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217422
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3615013
• LogD (pH = 7.4): 0.3908184
• Log P: 1.7219158
• Molar Refractivity: 102.3251 cm^3
• Polarizability: 37.27364 Å^3
• Polar Surface Area: 96.18 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: 1.89
• LOG S: -3.43
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 8