N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]pyridine-4-carboxamide

• ChemBase ID: 688959
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(C(CNC(=O)c2ccncc2)(C)C)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(CNC(=O)c1ccncc1)(C)C
• InChI: InChI=1S/C16H26N4O/c1-4-19-9-11-20(12-10-19)16(2,3)13-18-15(21)14-5-7-17-8-6-14/h5-8H,4,9-13H2,1-3H3,(H,18,21)
• InChIKey: AXRAVIJVTYCTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]pyridine-4-carboxamide
• Synonyms: N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.149365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0912983
• LogD (pH = 7.4): -0.32940516
• Log P: 0.7496135
• Molar Refractivity: 85.751 cm^3
• Polarizability: 33.00229 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -2.43
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5