methyl 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidine-3-carboxylate

• ChemBase ID: 642661
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-8(2)11-16-12-10(5-15-18(12)3)13(17-11)19-6-9(7-19)14(20)21-4/h5,8-9H,6-7H2,1-4H3
• InChIKey: LDGJYPKDFMGWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidine-3-carboxylate
• IUPAC Traditional name: methyl 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}azetidine-3-carboxylate
• Synonyms: methyl 1-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-azetidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9562694
• LogD (pH = 7.4): 1.9563432
• Log P: 1.9563441
• Molar Refractivity: 90.1149 cm^3
• Polarizability: 29.81033 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.3
• LOG S: -2.36
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4