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

• ChemBase ID: 684393
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(COc1cc(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1)OCC(CNc1ncnc2c1c(C)nn2C)O
• InChI: InChI=1S/C17H21N5O3/c1-11-15-16(19-10-20-17(15)22(2)21-11)18-8-12(23)9-25-14-6-4-5-13(7-14)24-3/h4-7,10,12,23H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: NVCBELUDEOTMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.80635 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.071315
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.059104048
• LogD (pH = 7.4): 0.8835838
• Log P: 0.9185847
• Molar Refractivity: 105.9827 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -3.1