6-cyclopentyl-1-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 833834
• Molecular Formular: C18H19N9O
• Molecular Mass: 377.40316
• Monoisotopic Mass: 377.17125627
• SMILES: c1(nc(on1)CNc1c2c(nc(n1)C1CCCC1)n(nc2)C)c1ncccn1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1onc(n1)c1ncccn1)C1CCCC1
• InChI: InChI=1S/C18H19N9O/c1-27-18-12(9-22-27)15(24-14(25-18)11-5-2-3-6-11)21-10-13-23-17(26-28-13)16-19-7-4-8-20-16/h4,7-9,11H,2-3,5-6,10H2,1H3,(H,21,24,25)
• InChIKey: HNSPGZUIRVOSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-1-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-1-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-1-methyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368916
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.9310153
• LogD (pH = 7.4): 2.931114
• Log P: 2.9311152
• Molar Refractivity: 136.5449 cm^3
• Polarizability: 37.929947 Å^3
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.36
• LOG S: -3.11
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 5