N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 724302
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n12c(nc(cc1NCCCc1nc3c([nH]1)ccc(c3C)C)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCCc2[nH]c3c(n2)c(C)c(cc3)C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C20H24N6/c1-12-7-8-16-20(15(12)4)24-17(23-16)6-5-9-21-18-10-13(2)22-19-11-14(3)25-26(18)19/h7-8,10-11,21H,5-6,9H2,1-4H3,(H,23,24)
• InChIKey: LUJHHAHZIDEXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9879616
• LogD (pH = 7.4): 3.0023317
• Log P: 3.1141965
• Molar Refractivity: 114.7906 cm^3
• Polarizability: 39.93988 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.17
• LOG S: -6.41
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5