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

• ChemBase ID: 518976
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC)cc1
• Canonical SMILES: CNc1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C15H18N4O/c1-16-14-8-7-12(11-19-14)15(20)18-10-4-6-13-5-2-3-9-17-13/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,16,19)(H,18,20)
• InChIKey: MNZPHCCUPCJKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.8229927
• LogD (pH = 7.4): 1.008326
• Log P: 1.0110719
• Molar Refractivity: 79.7714 cm^3
• Polarizability: 29.462147 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.648527
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.61
• LOG S: -4.11
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2