N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 557172
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1n(c2c(c1C)c(ncn2)NCCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Cc1nn(c2c1c(NCCC1COc3c(O1)cccc3)ncn2)C
• InChI: InChI=1S/C17H19N5O2/c1-11-15-16(19-10-20-17(15)22(2)21-11)18-8-7-12-9-23-13-5-3-4-6-14(13)24-12/h3-6,10,12H,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: HIWPUIFPELJLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.016495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6247098
• LogD (pH = 7.4): 1.4608586
• Log P: 1.4971215
• Molar Refractivity: 102.5868 cm^3
• Polarizability: 34.445534 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -3.72
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 4