2-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 761513
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: c12c(c(nc(n1)COC)NCCc1[nH]c(=O)cc(n1)C)cnn2C
• Canonical SMILES: COCc1nc(NCCc2nc(C)cc(=O)[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7O2/c1-9-6-13(23)19-11(18-9)4-5-16-14-10-7-17-22(2)15(10)21-12(20-14)8-24-3/h6-7H,4-5,8H2,1-3H3,(H,16,20,21)(H,18,19,23)
• InChIKey: UECHXFYLIXWVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247042
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.14832705
• LogD (pH = 7.4): 0.1428173
• Log P: 0.14841892
• Molar Refractivity: 102.8002 cm^3
• Polarizability: 33.367622 Å^3
• Polar Surface Area: 106.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.25
• LOG S: -2.7
• Polar Surface Area: 110.61 Å^2
• Rotatable Bonds: 6