3-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 505046
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1c(c2c([nH]1)ncnc2N)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Nc1ncnc2c1c(n[nH]2)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H18N6O/c17-15-13-14(20-21-16(13)19-10-18-15)12-3-1-2-11(8-12)9-22-4-6-23-7-5-22/h1-3,8,10H,4-7,9H2,(H3,17,18,19,20,21)
• InChIKey: YHYCRWKWPFZXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1903725
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4764159
• LogD (pH = 7.4): 0.8319081
• Log P: 1.261763
• Molar Refractivity: 90.0853 cm^3
• Polarizability: 34.978294 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -2.0
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 3