2-(4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 848073
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c12c(nc(nc1N1CCN(c3c(C#N)cccn3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)c2ncccc2C#N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22N8/c1-3-5-16-23-18-15(13-22-25(18)2)19(24-16)27-10-8-26(9-11-27)17-14(12-20)6-4-7-21-17/h4,6-7,13H,3,5,8-11H2,1-2H3
• InChIKey: DZZSYGBECHAXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-[4-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2172506
• LogD (pH = 7.4): 3.313095
• Log P: 3.314463
• Molar Refractivity: 116.9272 cm^3
• Polarizability: 38.846207 Å^3
• Polar Surface Area: 86.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.98
• LOG S: -2.94
• Polar Surface Area: 86.76 Å^2
• Rotatable Bonds: 4