N4-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 737560
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(nc(nc2c1cn[nH]2)N)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: Nc1nc(N[C@@H]2CCCC[C@H]2c2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H20N6/c18-17-21-15(13-10-19-23-16(13)22-17)20-14-9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,10,12,14H,4-5,8-9H2,(H4,18,19,20,21,22,23)/t12-,14+/m0/s1
• InChIKey: OLHWQSJOEGXBBT-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[(1R*,2S*)-2-phenylcyclohexyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7261853
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9475851
• LogD (pH = 7.4): 2.334767
• Log P: 2.9554024
• Molar Refractivity: 93.4245 cm^3
• Polarizability: 34.30042 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.4
• LOG S: -5.21
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3