6-(6-aminopyridin-3-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 851552
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cnc(N)cc2)cc1)C(C)C
• Canonical SMILES: Nc1ccc(cn1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)19-22-9-11-26(19)10-3-8-23-20(27)16-4-6-17(24-13-16)15-5-7-18(21)25-12-15/h4-7,9,11-14H,3,8,10H2,1-2H3,(H2,21,25)(H,23,27)
• InChIKey: CGIKHFAUOGVCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-aminopyridin-3-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(6-aminopyridin-3-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6'-amino-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-2,3'-bipyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25349432
• LogD (pH = 7.4): 1.5727026
• Log P: 1.7442981
• Molar Refractivity: 105.9454 cm^3
• Polarizability: 40.833855 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.16
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7