ethyl 4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 865714
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cncnc1CCC
• InChI: InChI=1S/C15H22N4O3/c1-3-5-13-12(10-16-11-17-13)14(20)18-6-8-19(9-7-18)15(21)22-4-2/h10-11H,3-9H2,1-2H3
• InChIKey: VEYCPDQAUSXQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-[(4-propylpyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.67429954
• LogD (pH = 7.4): 0.6743154
• Log P: 0.6743156
• Molar Refractivity: 82.107 cm^3
• Polarizability: 30.950079 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.13
• LOG S: -2.63
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5