4-(3-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 646541
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(c2cc(C(=O)NCc3ncccc3)ncc2)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)c1ccnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-2-14-13-23(10-9-20-14)16-6-8-21-17(11-16)18(24)22-12-15-5-3-4-7-19-15/h3-8,11,14,20H,2,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: GKQYBDDYAOPIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-(3-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-(3-ethyl-1-piperazinyl)-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8274424
• LogD (pH = 7.4): -0.33814418
• Log P: 1.3152256
• Molar Refractivity: 93.5645 cm^3
• Polarizability: 35.783943 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.03
• LOG S: -0.7
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5