N,2,3,5-tetramethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 396896
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CCc1nc2c([nH]1)cccc2C)C)C
• Canonical SMILES: Cc1cc(N(CCc2[nH]c3c(n2)c(C)ccc3)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H24N6/c1-12-7-6-8-16-19(12)23-17(22-16)9-10-25(5)18-11-13(2)21-20-14(3)15(4)24-26(18)20/h6-8,11H,9-10H2,1-5H3,(H,22,23)
• InChIKey: ZLISMGZMMHBXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,3,5-tetramethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N,2,3,5-tetramethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N,2,3,5-tetramethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6503565
• LogD (pH = 7.4): 3.4246757
• Log P: 3.4608011
• Molar Refractivity: 114.2704 cm^3
• Polarizability: 39.937725 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.08
• LOG S: -6.33
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4