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

• ChemBase ID: 551808
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1)C(C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H30N6O2/c1-15(2)19-22-11-13-27(19)12-5-10-23-20(28)16-7-8-18(25-14-16)26-17-6-3-4-9-24-21(17)29/h7-8,11,13-15,17H,3-6,9-10,12H2,1-2H3,(H,23,28)(H,24,29)(H,25,26)/t17-/m0/s1
• InChIKey: WMUDBTFOAJLJDR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3S)-2-oxoazepan-3-yl]amino}-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-{[(3S)-2-oxoazepan-3-yl]amino}pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-{[(3S)-2-oxoazepan-3-yl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577678
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.11284307
• LogD (pH = 7.4): 1.0279878
• Log P: 1.187638
• Molar Refractivity: 113.5223 cm^3
• Polarizability: 42.330563 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.61
• LOG S: -2.63
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 8