5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-[2-(furan-2-yl)ethyl]pyridin-2-amine

• ChemBase ID: 357660
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NCCc2occc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1ccco1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c28-23(27-14-5-13-26(15-16-27)20-6-2-1-3-7-20)19-9-10-22(25-18-19)24-12-11-21-8-4-17-29-21/h4,8-10,17-18,20H,1-3,5-7,11-16H2,(H,24,25)
• InChIKey: FHFICEHIALCBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-[2-(furan-2-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-[2-(furan-2-yl)ethyl]pyridin-2-amine
• Synonyms: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N-[2-(2-furyl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6167296
• LogD (pH = 7.4): 1.0451169
• Log P: 2.671831
• Molar Refractivity: 117.0788 cm^3
• Polarizability: 43.79384 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -4.59
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6