ethyl 4-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase ID: 789803
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H26N4O3/c1-4-23-16(22)19-8-5-14(6-9-19)17-7-10-20-13(3)11-12(2)18-15(20)21/h11,14,17H,4-10H2,1-3H3
• InChIKey: UWEXKVWQDMZGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2531807
• LogD (pH = 7.4): -2.0700698
• Log P: -0.09918642
• Molar Refractivity: 89.09 cm^3
• Polarizability: 33.892635 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.12
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6