1-(1H-imidazol-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 704427
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1c(c[nH]c1)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H21N5/c1-3-14(9-16-4-1)11-19-5-2-6-20(8-7-19)12-15-10-17-13-18-15/h1,3-4,9-10,13H,2,5-8,11-12H2,(H,17,18)
• InChIKey: GJDIWWUZALNBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9110715
• LogD (pH = 7.4): -0.74976504
• Log P: 0.29152447
• Molar Refractivity: 80.4045 cm^3
• Polarizability: 31.052517 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.72
• LOG S: 0.57
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4