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

• ChemBase ID: 508121
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC2N(CCC2)CC)cc1)C(C)C
• Canonical SMILES: CCN1CCCC1CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-4-25-9-5-6-15(25)11-21-16-8-7-14(10-20-16)18(26)22-12-17-23-19(13(2)3)27-24-17/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3,(H,20,21)(H,22,26)
• InChIKey: QVCYSPSRZQPTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.216888
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1334866
• LogD (pH = 7.4): 0.5358684
• Log P: 2.1324103
• Molar Refractivity: 106.7439 cm^3
• Polarizability: 39.108448 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 2.15
• LOG S: -3.75