1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 406639
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(c(nc[nH]1)C)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H23N5/c1-13-10-15(4-5-17-13)21-7-3-6-20(8-9-21)11-16-14(2)18-12-19-16/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: TWBDCACHJHPAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5092192
• LogD (pH = 7.4): -1.4560051
• Log P: 0.55944115
• Molar Refractivity: 85.8731 cm^3
• Polarizability: 32.349556 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -1.53
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3