6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 627190
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNc1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-15-11-24-18(13-23-15)14-26-19-8-7-16(12-25-19)20(27)22-10-4-6-17-5-2-3-9-21-17/h2-3,5,7-9,11-13H,4,6,10,14H2,1H3,(H,22,27)(H,25,26)
• InChIKey: FWRPOVYPAPJRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630902
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34940615
• LogD (pH = 7.4): 0.5107178
• Log P: 0.5130423
• Molar Refractivity: 104.1395 cm^3
• Polarizability: 39.02888 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -1.74
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 8