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

• ChemBase ID: 596290
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n12c(nc(cc1N(CCc1nc3c([nH]1)ccc(c3)OC)C)C)cc(n2)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(c1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C19H22N6O/c1-12-10-19(25-18(20-12)9-13(2)23-25)24(3)8-7-17-21-15-6-5-14(26-4)11-16(15)22-17/h5-6,9-11H,7-8H2,1-4H3,(H,21,22)
• InChIKey: KENRUSHTHYYZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3635466
• LogD (pH = 7.4): 2.225443
• Log P: 2.276287
• Molar Refractivity: 110.6512 cm^3
• Polarizability: 38.915802 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.761416

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -5.91
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5