1-{2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase ID: 564472
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c12nc(oc1ncnc2NCc1nn2c(c1)CN(C(=O)C)CCC2)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H21N7O2/c1-3-14-21-15-16(19-10-20-17(15)26-14)18-8-12-7-13-9-23(11(2)25)5-4-6-24(13)22-12/h7,10H,3-6,8-9H2,1-2H3,(H,18,19,20)
• InChIKey: TUERGMZHPAIICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13508943
• LogD (pH = 7.4): -0.13481808
• Log P: -0.13481458
• Molar Refractivity: 107.4965 cm^3
• Polarizability: 35.948933 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.36
• LOG S: -2.79
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4