1-[6-hydroxy-4-(9H-purin-6-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 758736
• Molecular Formular: C12H16N6O2
• Molecular Mass: 276.29444
• Monoisotopic Mass: 276.13347378
• SMILES: c12c(N3CC(CN(C(=O)C)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1nc[nH]2)C(=O)C
• InChI: InChI=1S/C12H16N6O2/c1-8(19)17-2-3-18(5-9(20)4-17)12-10-11(14-6-13-10)15-7-16-12/h6-7,9,20H,2-5H2,1H3,(H,13,14,15,16)
• InChIKey: IMXHQWGGERJWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-hydroxy-4-(9H-purin-6-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-hydroxy-4-(9H-purin-6-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-acetyl-4-(9H-purin-6-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838305
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2570812
• LogD (pH = 7.4): -1.1550276
• Log P: -1.1503639
• Molar Refractivity: 72.6113 cm^3
• Polarizability: 27.394604 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.79
• LOG S: -1.85
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 1