1-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane

• ChemBase ID: 708351
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCN(C2CCCC2)CCC1
• Canonical SMILES: n1ccn(c1)Cc1ccc(nc1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H27N5/c1-2-5-18(4-1)23-9-3-10-24(13-12-23)19-7-6-17(14-21-19)15-22-11-8-20-16-22/h6-8,11,14,16,18H,1-5,9-10,12-13,15H2
• InChIKey: CJBVRBJOYZFGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentyl-4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-1,4-diazepane
• Synonyms: 1-cyclopentyl-4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5387535
• LogD (pH = 7.4): 0.33416685
• Log P: 2.549535
• Molar Refractivity: 98.436 cm^3
• Polarizability: 37.225716 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -2.21
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4