1-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-6-hydroxy-1,4-diazepan-1-yl)propan-1-one

• ChemBase ID: 849496
• Molecular Formular: C13H19N7O2
• Molecular Mass: 305.33566
• Monoisotopic Mass: 305.16002288
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(CN(C(=O)CC)CC1)O
• Canonical SMILES: CCC(=O)N1CCN(CC(C1)O)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C13H19N7O2/c1-2-10(22)19-3-4-20(7-8(21)6-19)12-9-5-15-18-11(9)16-13(14)17-12/h5,8,21H,2-4,6-7H2,1H3,(H3,14,15,16,17,18)
• InChIKey: JVIYZIUAUZKCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.5955496
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.448869
• LogD (pH = 7.4): -1.1270415
• Log P: -0.56316435
• Molar Refractivity: 82.9892 cm^3
• Polarizability: 30.369825 Å^3
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.56
• LOG S: -1.41
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 2