6-(methoxymethyl)-N,1-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 435218
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: c12c(nc(nc1N(Cc1nc(sc1)C(C)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2csc(n2)C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H22N6OS/c1-10(2)16-18-11(9-24-16)7-21(3)14-12-6-17-22(4)15(12)20-13(19-14)8-23-5/h6,9-10H,7-8H2,1-5H3
• InChIKey: XJTQTNAFEUINMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-N,1-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-6-(methoxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8072884
• LogD (pH = 7.4): 2.8086019
• Log P: 2.8086185
• Molar Refractivity: 106.6668 cm^3
• Polarizability: 35.981434 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -2.86
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 6