(5-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase ID: 588461
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c12c(n(nc1CO)C)CCN(c1c3c(n(nc3C)C)ncn1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C15H19N7O/c1-9-13-14(21(3)18-9)16-8-17-15(13)22-5-4-12-10(6-22)11(7-23)19-20(12)2/h8,23H,4-7H2,1-3H3
• InChIKey: PJESTSWKTDSXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC Traditional name: (5-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• Synonyms: [5-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012318
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8541026
• LogD (pH = 7.4): -0.13028538
• Log P: -0.104549535
• Molar Refractivity: 110.3468 cm^3
• Polarizability: 32.216064 Å^3
• Polar Surface Area: 84.89 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: -0.99
• LOG S: -2.34
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 2