1-(2-amino-9H-purin-6-yl)-4-butyl-1,4-diazepan-6-ol

• ChemBase ID: 313772
• Molecular Formular: C14H23N7O
• Molecular Mass: 305.37872
• Monoisotopic Mass: 305.19640839
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(CN(CC1)CCCC)O
• Canonical SMILES: CCCCN1CCN(CC(C1)O)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H23N7O/c1-2-3-4-20-5-6-21(8-10(22)7-20)13-11-12(17-9-16-11)18-14(15)19-13/h9-10,22H,2-8H2,1H3,(H3,15,16,17,18,19)
• InChIKey: BRRIQTRHWTUGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762579
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.3074145
• LogD (pH = 7.4): -0.6434138
• Log P: 0.5016315
• Molar Refractivity: 86.8601 cm^3
• Polarizability: 32.477234 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.51
• LOG S: -1.71
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4