6-[3-methyl-4-(propan-2-yl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 452837
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: N1(C(CN(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC1)C)C(C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-5-6-18-11-19(28-24-18)13-23-21(27)17-7-8-20(22-12-17)25-9-10-26(15(2)3)16(4)14-25/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3,(H,23,27)
• InChIKey: WZGOPCCYQFZWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-methyl-4-(propan-2-yl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-isopropyl-3-methylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(4-isopropyl-3-methyl-1-piperazinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.5
• LOG S: -5.01
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.18591402
• LogD (pH = 7.4): 1.964397
• Log P: 2.854963
• Molar Refractivity: 112.0061 cm^3
• Polarizability: 41.799004 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.26804
• H Acceptors: 5
• H Donor: 1