6-[(propan-2-yl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 771795
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C17H22N4O/c1-13(2)21-16-9-8-14(12-20-16)17(22)19-11-5-7-15-6-3-4-10-18-15/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: OMFMHJCPGMBXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(propan-2-yl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(isopropylamino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(isopropylamino)-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -4.92
• Polar Surface Area: 66.91 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.63787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6125047
• LogD (pH = 7.4): 1.7819899
• Log P: 1.784455
• Molar Refractivity: 88.9388 cm^3
• Polarizability: 33.144596 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7