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

• ChemBase ID: 327779
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1c(onc1CNC(=O)c1cnc(N(CCc2c[nH]nc2)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(CCc1c[nH]nc1)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H23N7O2/c1-12(2)18-23-15(24-27-18)11-20-17(26)14-4-5-16(19-10-14)25(3)7-6-13-8-21-22-9-13/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: AVVRHTOZCIXPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2026932
• LogD (pH = 7.4): 2.297684
• Log P: 2.2990468
• Molar Refractivity: 104.0548 cm^3
• Polarizability: 37.303238 Å^3
• Polar Surface Area: 112.83 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: 1.76
• LOG S: -3.4
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 8