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

• ChemBase ID: 822865
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCCNCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-16(2)19-22-10-14-26(19)12-4-8-23-20(27)17-5-6-18(24-15-17)25-11-3-7-21-9-13-25/h5-6,10,14-16,21H,3-4,7-9,11-13H2,1-2H3,(H,23,27)
• InChIKey: KEMWWTCZFLIKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7657309
• LogD (pH = 7.4): -0.90981084
• Log P: 1.389896
• Molar Refractivity: 108.6871 cm^3
• Polarizability: 40.78769 Å^3
• Polar Surface Area: 75.08 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: 1.29
• LOG S: -3.0
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7