6-cyclopentyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 697662
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c12c(nc(nc1N(CC(O)COC)C)C1CCCC1)n(nc2)C
• Canonical SMILES: COCC(CN(c1nc(nc2c1cnn2C)C1CCCC1)C)O
• InChI: InChI=1S/C16H25N5O2/c1-20(9-12(22)10-23-3)15-13-8-17-21(2)16(13)19-14(18-15)11-6-4-5-7-11/h8,11-12,22H,4-7,9-10H2,1-3H3
• InChIKey: CODPRXCKRJKXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]-3-methoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9154543
• LogD (pH = 7.4): 1.9799141
• Log P: 1.9808018
• Molar Refractivity: 100.8797 cm^3
• Polarizability: 34.024837 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.08
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6