1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase ID: 769982
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C15H19N5O2/c21-14-9-19(13-1-3-16-4-2-13)5-6-20(10-14)15(22)7-12-8-17-11-18-12/h1-4,8,11,14,21H,5-7,9-10H2,(H,17,18)
• InChIKey: SMTINWJHFWQWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethanone
• Synonyms: 1-(1H-imidazol-4-ylacetyl)-4-pyridin-4-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.984738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.290661
• LogD (pH = 7.4): -1.4590378
• Log P: -0.5909836
• Molar Refractivity: 81.9182 cm^3
• Polarizability: 30.994104 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.54
• LOG S: -1.39
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3