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

• ChemBase ID: 852281
• Molecular Formular: C17H26N4S
• Molecular Mass: 318.48014
• Monoisotopic Mass: 318.18781785
• SMILES: c1(n(ccn1)CCC)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H26N4S/c1-2-7-21-10-6-18-17(21)15-20-9-4-8-19(11-12-20)14-16-5-3-13-22-16/h3,5-6,10,13H,2,4,7-9,11-12,14-15H2,1H3
• InChIKey: KXZVAALQHNVWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.98150575
• LogD (pH = 7.4): 1.076996
• Log P: 2.5167792
• Molar Refractivity: 93.4698 cm^3
• Polarizability: 36.042953 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -2.54
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6