methyl 1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperidine-4-carboxylate

• ChemBase ID: 598992
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: n1c(N2CCC(C(=O)OC)CC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCC(CC1)C(=O)OC)C
• InChI: InChI=1S/C14H22N4O2/c1-4-17(2)12-5-8-15-14(16-12)18-9-6-11(7-10-18)13(19)20-3/h5,8,11H,4,6-7,9-10H2,1-3H3
• InChIKey: WYFHHWHXSKDDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperidine-4-carboxylate
• Synonyms: methyl 1-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9367574
• LogD (pH = 7.4): 1.986796
• Log P: 2.1148794
• Molar Refractivity: 79.7386 cm^3
• Polarizability: 29.287254 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.01
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5