6-(5-oxo-1,4-diazepan-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 738852
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCC(=O)NCC2)cc1)C(C)C
• Canonical SMILES: O=C1NCCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H28N6O2/c1-15(2)19-22-9-13-26(19)10-3-7-23-20(28)16-4-5-17(24-14-16)25-11-6-18(27)21-8-12-25/h4-5,9,13-15H,3,6-8,10-12H2,1-2H3,(H,21,27)(H,23,28)
• InChIKey: DGEPHNLDBZTPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-oxo-1,4-diazepan-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(5-oxo-1,4-diazepan-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2318786
• LogD (pH = 7.4): 0.6666864
• Log P: 0.8260692
• Molar Refractivity: 108.6002 cm^3
• Polarizability: 40.493835 Å^3
• Polar Surface Area: 92.15 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: -0.4
• LOG S: -2.97
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7