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

• ChemBase ID: 735553
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-11(2)16-19-13(20-23-16)10-18-15(22)12-5-6-14(17-9-12)21-7-3-4-8-21/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: BVWFGKBWJKWULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2765746
• LogD (pH = 7.4): 2.365572
• Log P: 2.36684
• Molar Refractivity: 88.5408 cm^3
• Polarizability: 32.07725 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -4.59
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4