1-(2-amino-9H-purin-6-yl)-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 481141
• Molecular Formular: C13H16N10O2
• Molecular Mass: 344.33194
• Monoisotopic Mass: 344.1457698
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(CN(C(=O)c2[nH]nnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(N)nc2c1nc[nH]2)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C13H16N10O2/c14-13-18-10-9(15-6-16-10)11(19-13)22-1-2-23(5-7(24)4-22)12(25)8-3-17-21-20-8/h3,6-7,24H,1-2,4-5H2,(H,17,20,21)(H3,14,15,16,18,19)
• InChIKey: UJWRVLLKQUCEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-9H-purin-6-yl)-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(2-amino-9H-purin-6-yl)-4-(3H-1,2,3-triazole-4-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(2-amino-9H-purin-6-yl)-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.128875
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.6925235
• LogD (pH = 7.4): -2.7354333
• Log P: -1.6030202
• Molar Refractivity: 89.8501 cm^3
• Polarizability: 32.123543 Å^3
• Polar Surface Area: 165.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -2.22
• LOG S: -1.12
• Polar Surface Area: 165.83 Å^2
• Rotatable Bonds: 2