(1s,4s)-N1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}cyclohexane-1,4-diamine

• ChemBase ID: 471114
• Molecular Formular: C16H26N6
• Molecular Mass: 302.41784
• Monoisotopic Mass: 302.22189486
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1CC[C@H](N)CC1)C(C)(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H26N6/c1-16(2,3)15-20-13(12-9-18-22(4)14(12)21-15)19-11-7-5-10(17)6-8-11/h9-11H,5-8,17H2,1-4H3,(H,19,20,21)/t10-,11+
• InChIKey: LIVJYDZNLVANMU-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-N1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}cyclohexane-1,4-diamine
• IUPAC Traditional name: (1s,4s)-N1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}cyclohexane-1,4-diamine
• Synonyms: (cis-4-aminocyclohexyl)(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.60815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65374476
• LogD (pH = 7.4): -0.27269086
• Log P: 2.551285
• Molar Refractivity: 101.0813 cm^3
• Polarizability: 34.223976 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -1.95
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3