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

• ChemBase ID: 454604
• Molecular Formular: C16H15ClN6
• Molecular Mass: 326.7835
• Monoisotopic Mass: 326.10467219
• SMILES: n12c(nc(cc1NCCc1nc3c([nH]1)ccc(c3)Cl)C)ccn2
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C16H15ClN6/c1-10-8-16(23-15(20-10)5-7-19-23)18-6-4-14-21-12-3-2-11(17)9-13(12)22-14/h2-3,5,7-9,18H,4,6H2,1H3,(H,21,22)
• InChIKey: LRYPLNCZQWSVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.802265
• LogD (pH = 7.4): 2.2600286
• Log P: 2.271367
• Molar Refractivity: 100.1665 cm^3
• Polarizability: 34.664482 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -5.2
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4