2-{6-hydroxy-4-[2-(1H-imidazol-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 588147
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: N1(c2c(C#N)cccn2)CC(CN(C(=O)Cc2nc[nH]c2)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C16H18N6O2/c17-7-12-2-1-3-19-16(12)22-5-4-21(9-14(23)10-22)15(24)6-13-8-18-11-20-13/h1-3,8,11,14,23H,4-6,9-10H2,(H,18,20)
• InChIKey: WVGIAFBASQRMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-hydroxy-4-[2-(1H-imidazol-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{6-hydroxy-4-[2-(1H-imidazol-4-yl)acetyl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-[6-hydroxy-4-(1H-imidazol-4-ylacetyl)-1,4-diazepan-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.984632
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8580944
• LogD (pH = 7.4): -0.17723002
• Log P: -0.14042994
• Molar Refractivity: 87.9533 cm^3
• Polarizability: 32.851807 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -1.87
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 3