1-(furan-2-ylmethyl)-4-(9H-purin-6-yl)-1,4-diazepan-6-ol

• ChemBase ID: 357353
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12c(N3CC(CN(Cc4occc4)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C15H18N6O2/c22-11-6-20(8-12-2-1-5-23-12)3-4-21(7-11)15-13-14(17-9-16-13)18-10-19-15/h1-2,5,9-11,22H,3-4,6-8H2,(H,16,17,18,19)
• InChIKey: IPFZKMHFECTRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-(9H-purin-6-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-(9H-purin-6-yl)-1,4-diazepan-6-ol
• Synonyms: 1-(2-furylmethyl)-4-(9H-purin-6-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2118692
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9061911
• LogD (pH = 7.4): -0.41131425
• Log P: 0.4074615
• Molar Refractivity: 85.3436 cm^3
• Polarizability: 32.29064 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.75
• LOG S: -1.12
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 3