6-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 782774
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c12c(nc(nc1N1CCC(c3nc(nc(c3)O)C)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCC(CC2)c2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7O2/c1-11-20-14(8-16(26)21-11)12-4-6-25(7-5-12)18-13-9-19-24(2)17(13)22-15(23-18)10-27-3/h8-9,12H,4-7,10H2,1-3H3,(H,20,21,26)
• InChIKey: JAQVVNKMSPXDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693321
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.2972057
• LogD (pH = 7.4): 2.2980118
• Log P: 2.2980242
• Molar Refractivity: 113.6967 cm^3
• Polarizability: 38.076855 Å^3
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.25
• LOG S: -2.14
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 4