1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 573107
• Molecular Formular: C14H19N9O
• Molecular Mass: 329.36036
• Monoisotopic Mass: 329.17125627
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(N)nc2c1cn[nH]2)Cc1nc[nH]c1
• InChI: InChI=1S/C14H19N9O/c15-14-19-12-11(4-18-21-12)13(20-14)23-2-1-22(6-10(24)7-23)5-9-3-16-8-17-9/h3-4,8,10,24H,1-2,5-7H2,(H,16,17)(H3,15,18,19,20,21)
• InChIKey: DPSDKQDGKCKSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.145698
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.217027
• LogD (pH = 7.4): -2.6200056
• Log P: -1.7056626
• Molar Refractivity: 91.1363 cm^3
• Polarizability: 33.383762 Å^3
• Polar Surface Area: 135.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -2.1
• LOG S: -0.11
• Polar Surface Area: 135.87 Å^2
• Rotatable Bonds: 3