N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 600573
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc2c([nH]1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H20N6O/c1-10-7-17(24-18(20-10)11(2)12(3)23-24)19-9-16-21-14-6-5-13(25-4)8-15(14)22-16/h5-8,19H,9H2,1-4H3,(H,21,22)
• InChIKey: FWMKUNYGOJLFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.417085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7007637
• LogD (pH = 7.4): 1.9137852
• Log P: 1.9174299
• Molar Refractivity: 106.7582 cm^3
• Polarizability: 37.071243 Å^3
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.45
• LOG S: -5.71
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 4