N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 540759
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c12c(c(nc(n1)CCC)N[C@@H]1c3c(CC1)cccc3)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2CCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N5/c1-3-6-16-21-17(14-11-19-23(2)18(14)22-16)20-15-10-9-12-7-4-5-8-13(12)15/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3,(H,20,21,22)/t15-/m0/s1
• InChIKey: XTHXCCJLDWBHFZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.943443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7109382
• LogD (pH = 7.4): 3.835673
• Log P: 3.8375223
• Molar Refractivity: 104.459 cm^3
• Polarizability: 34.850292 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -4.45
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4