N-[3-(pyridin-2-yl)propyl]-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase ID: 729280
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccncc1)NCCCc1ccccn1
• InChI: InChI=1S/C20H21N5O/c26-20(23-11-3-5-18-4-1-2-10-22-18)17-6-7-19(25-15-17)24-14-16-8-12-21-13-9-16/h1-2,4,6-10,12-13,15H,3,5,11,14H2,(H,23,26)(H,24,25)
• InChIKey: ZTBYGJTXVNGDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-2-yl)propyl]-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-2-yl)propyl]-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
• Synonyms: 6-[(pyridin-4-ylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6342745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2407657
• LogD (pH = 7.4): 1.5138634
• Log P: 1.5178726
• Molar Refractivity: 102.2271 cm^3
• Polarizability: 38.154083 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -2.1
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8