N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 387703
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H20N6O/c1-9-6-17-12(10(2)14(9)23-5)7-18-15-13-11(3)21-22(4)16(13)20-8-19-15/h6,8H,7H2,1-5H3,(H,18,19,20)
• InChIKey: WQSXLIIGEPKQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.27385342
• LogD (pH = 7.4): 1.4774417
• Log P: 1.5199853
• Molar Refractivity: 101.4839 cm^3
• Polarizability: 33.438286 Å^3
• Polar Surface Area: 77.75 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: 1.94
• LOG S: -3.13
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4