4,5-dimethyl-6-(3-phenylpiperazin-1-yl)pyrimidine

• ChemBase ID: 430542
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(N2CC(NCC2)c2ccccc2)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-12-13(2)18-11-19-16(12)20-9-8-17-15(10-20)14-6-4-3-5-7-14/h3-7,11,15,17H,8-10H2,1-2H3
• InChIKey: PUWWNTKGLAYXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-6-(3-phenylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4,5-dimethyl-6-(3-phenylpiperazin-1-yl)pyrimidine
• Synonyms: 4,5-dimethyl-6-(3-phenylpiperazin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5824099
• LogD (pH = 7.4): 1.51919
• Log P: 2.6453402
• Molar Refractivity: 82.1353 cm^3
• Polarizability: 30.968403 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.05
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2