1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 481631
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: c1(n(ccn1)CCC)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H27N5/c1-2-8-23-11-7-20-18(23)16-22-10-4-9-21(12-13-22)15-17-5-3-6-19-14-17/h3,5-7,11,14H,2,4,8-10,12-13,15-16H2,1H3
• InChIKey: KCAFCOQYNILGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(1-propylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7145963
• LogD (pH = 7.4): 0.4206421
• Log P: 1.3862255
• Molar Refractivity: 94.423 cm^3
• Polarizability: 36.503765 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -0.2
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6