3-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(furan-2-ylmethyl)propan-1-ol

• ChemBase ID: 671838
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(Cc1occc1)CO)C
• Canonical SMILES: OCC(Cc1ccco1)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H19N5O2/c1-10-13-14(17-9-18-15(13)20(2)19-10)16-7-11(8-21)6-12-4-3-5-22-12/h3-5,9,11,21H,6-8H2,1-2H3,(H,16,17,18)
• InChIKey: YMBUKCZCHINZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(furan-2-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(furan-2-ylmethyl)propan-1-ol
• Synonyms: 3-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-(2-furylmethyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47658467
• LogD (pH = 7.4): 0.35830936
• Log P: 0.3944344
• Molar Refractivity: 95.8198 cm^3
• Polarizability: 31.24428 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.11
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 6