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

• ChemBase ID: 691836
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: N1(C(CN(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC1)CC)C(C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C22H33N5O2/c1-5-7-18-12-20(29-25-18)14-24-22(28)17-8-9-21(23-13-17)26-10-11-27(16(3)4)19(6-2)15-26/h8-9,12-13,16,19H,5-7,10-11,14-15H2,1-4H3,(H,24,28)
• InChIKey: VVQKBNWKVJMFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4654633
• LogD (pH = 7.4): 2.2142048
• Log P: 3.3774855
• Molar Refractivity: 116.5301 cm^3
• Polarizability: 43.63805 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -5.18
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4