6-cyclopentyl-1-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 423934
• Molecular Formular: C16H22N8
• Molecular Mass: 326.39948
• Monoisotopic Mass: 326.19674274
• SMILES: c12nc(nc(c1cnn2C)NC(Cn1ncnc1)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cn1cncn1
• InChI: InChI=1S/C16H22N8/c1-11(8-24-10-17-9-19-24)20-15-13-7-18-23(2)16(13)22-14(21-15)12-5-3-4-6-12/h7,9-12H,3-6,8H2,1-2H3,(H,20,21,22)
• InChIKey: RQYPYEDRYQTTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-1-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-1-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-1-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.648214
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.87702
• LogD (pH = 7.4): 1.8773713
• Log P: 1.8773757
• Molar Refractivity: 116.2242 cm^3
• Polarizability: 34.469604 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.49
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5