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

• ChemBase ID: 708770
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCC(NC(=O)C)CC1)c(nn2C)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-12-16-18(25(3)24-12)22-17(15-6-4-5-9-20-15)23-19(16)26-10-7-14(8-11-26)21-13(2)27/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,21,27)
• InChIKey: LVEBVAQOLYKMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}acetamide
• IUPAC Traditional name: N-{1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}acetamide
• Synonyms: N-[1-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4836117
• LogD (pH = 7.4): 1.4844822
• Log P: 1.4844933
• Molar Refractivity: 124.9474 cm^3
• Polarizability: 39.610962 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -3.4
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3