3-methyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one

• ChemBase ID: 628538
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H17N7O/c1-10-16(24)18-7-8-23(10)15-12-9-19-22(2)14(12)20-13(21-15)11-3-5-17-6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,24)
• InChIKey: MQIXOLJBIZJPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• IUPAC Traditional name: 3-methyl-4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• Synonyms: 3-methyl-4-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1017479
• LogD (pH = 7.4): 1.1037965
• Log P: 1.1038228
• Molar Refractivity: 111.2307 cm^3
• Polarizability: 34.1618 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.74
• LOG S: -1.38
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 2