N-[2-(2-chlorophenyl)ethyl]-4-[(2-hydroxypropyl)amino]pyridine-2-carboxamide

• ChemBase ID: 720485
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: C(=O)(c1cc(NCC(O)C)ccn1)NCCc1c(Cl)cccc1
• Canonical SMILES: CC(CNc1ccnc(c1)C(=O)NCCc1ccccc1Cl)O
• InChI: InChI=1S/C17H20ClN3O2/c1-12(22)11-21-14-7-9-19-16(10-14)17(23)20-8-6-13-4-2-3-5-15(13)18/h2-5,7,9-10,12,22H,6,8,11H2,1H3,(H,19,21)(H,20,23)
• InChIKey: NKHPOJZJMOXSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-4-[(2-hydroxypropyl)amino]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-4-[(2-hydroxypropyl)amino]pyridine-2-carboxamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-4-[(2-hydroxypropyl)amino]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51608
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9533335
• LogD (pH = 7.4): 2.0310736
• Log P: 2.0321703
• Molar Refractivity: 92.5815 cm^3
• Polarizability: 34.705975 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.67
• LOG S: -3.91
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7