2-ethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyrimidine

• ChemBase ID: 856838
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(=O)c2cnc(nc2)CC)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C18H22N4O/c1-3-17-19-11-15(12-20-17)18(23)22-10-9-21(2)13-16(22)14-7-5-4-6-8-14/h4-8,11-12,16H,3,9-10,13H2,1-2H3
• InChIKey: AEZTYOWTOOQZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyrimidine
• IUPAC Traditional name: 2-ethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyrimidine
• Synonyms: 2-ethyl-5-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84589887
• LogD (pH = 7.4): 1.9882334
• Log P: 2.0664322
• Molar Refractivity: 91.1783 cm^3
• Polarizability: 34.57716 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -2.19
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3