4-[3-(methoxymethyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 523788
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C11H16N6O/c1-18-6-7-2-3-17(5-7)10-8-4-13-16-9(8)14-11(12)15-10/h4,7H,2-3,5-6H2,1H3,(H3,12,13,14,15,16)
• InChIKey: HJNXQEMYGZCUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-[3-(methoxymethyl)-1-pyrrolidinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6177144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.59785
• LogD (pH = 7.4): -0.2654296
• Log P: 0.31139573
• Molar Refractivity: 70.6722 cm^3
• Polarizability: 25.50429 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: 4
• H Donor: 2
• Log P: 0.64
• LOG S: -1.55
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 3