2-methoxy-1-{4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 333781
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: c12c(N3CCC(N4CCN(C(=O)COC)CCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H27N7O2/c1-27-11-15(26)24-6-2-5-23(9-10-24)14-3-7-25(8-4-14)18-16-17(20-12-19-16)21-13-22-18/h12-14H,2-11H2,1H3,(H,19,20,21,22)
• InChIKey: HMIGDESSFFOSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 6-{4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]piperidin-1-yl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857022
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.495083
• LogD (pH = 7.4): -1.6588489
• Log P: -0.7608921
• Molar Refractivity: 103.4187 cm^3
• Polarizability: 39.27507 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -2.76
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 4