N-cyclopropyl-2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetamide

• ChemBase ID: 434723
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c12nc(nc(c1cnn2C)NCC(=O)NC1CC1)c1ccncc1
• Canonical SMILES: O=C(NC1CC1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H17N7O/c1-23-16-12(8-19-23)15(18-9-13(24)20-11-2-3-11)21-14(22-16)10-4-6-17-7-5-10/h4-8,11H,2-3,9H2,1H3,(H,20,24)(H,18,21,22)
• InChIKey: XSKDRUSIACEMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetamide
• Synonyms: N~1~-cyclopropyl-N~2~-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6492815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5407492
• LogD (pH = 7.4): 0.54281867
• Log P: 0.54284513
• Molar Refractivity: 111.6822 cm^3
• Polarizability: 34.162025 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -1.78
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5