ethyl 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 666751
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C16H22N4O3/c1-3-23-16(22)20-8-6-19(7-9-20)15(21)13-10-17-14(12-4-5-12)18-11(13)2/h10,12H,3-9H2,1-2H3
• InChIKey: ZVLRUPSVQWYFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8169069
• LogD (pH = 7.4): 0.8170005
• Log P: 0.8170017
• Molar Refractivity: 84.9027 cm^3
• Polarizability: 31.992548 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -2.74
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4