N-[2-(2,5-dimethylphenyl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 505379
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: c1c(ncnc1NCCc1c(ccc(c1)C)C)C1CCNCC1
• Canonical SMILES: Cc1ccc(cc1CCNc1ncnc(c1)C1CCNCC1)C
• InChI: InChI=1S/C19H26N4/c1-14-3-4-15(2)17(11-14)7-10-21-19-12-18(22-13-23-19)16-5-8-20-9-6-16/h3-4,11-13,16,20H,5-10H2,1-2H3,(H,21,22,23)
• InChIKey: RODZFWFBRLVTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenyl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(2,5-dimethylphenyl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-[2-(2,5-dimethylphenyl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16206202
• LogD (pH = 7.4): 0.92078394
• Log P: 3.3918962
• Molar Refractivity: 97.7027 cm^3
• Polarizability: 36.34661 Å^3
• Polar Surface Area: 49.84 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: 3.73
• LOG S: -3.64
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5