1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase ID: 675144
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)Cc2ccccc2)CC(CN(c2cc(ncn2)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-14-10-20(15-9-16(23)19-12-18-15)6-7-21(11-14)17(24)8-13-4-2-1-3-5-13/h1-5,9,12,14,22H,6-8,10-11H2,(H,18,19,23)
• InChIKey: OKZKRRQDECPWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylethanone
• Synonyms: 1-(6-hydroxypyrimidin-4-yl)-4-(phenylacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3205558
• LogD (pH = 7.4): 1.3211315
• Log P: 1.3211478
• Molar Refractivity: 90.7645 cm^3
• Polarizability: 33.89256 Å^3
• Polar Surface Area: 89.79 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: -0.75
• LOG S: -2.26
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3