1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 647263
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c12c(c(nc(n1)CCC)N[C@@H]1[C@@H](N3CCCCC3)COC1)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2COC[C@@H]2N2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H28N6O/c1-3-7-16-21-17(13-10-19-23(2)18(13)22-16)20-14-11-25-12-15(14)24-8-5-4-6-9-24/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,21,22)/t14-,15-/m0/s1
• InChIKey: BWPFCXOSEIWIHL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.145239
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.44557709
• LogD (pH = 7.4): 1.3556148
• Log P: 2.2238538
• Molar Refractivity: 110.8416 cm^3
• Polarizability: 37.872875 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -3.03
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5