1-[4-(ethylamino)pyrimidin-2-yl]piperidine-4-carboxamide

• ChemBase ID: 463567
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: n1c(N2CCC(C(=O)N)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C12H19N5O/c1-2-14-10-3-6-15-12(16-10)17-7-4-9(5-8-17)11(13)18/h3,6,9H,2,4-5,7-8H2,1H3,(H2,13,18)(H,14,15,16)
• InChIKey: NKUUFUKDMKIPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylamino)pyrimidin-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[4-(ethylamino)pyrimidin-2-yl]piperidine-4-carboxamide
• Synonyms: 1-[4-(ethylamino)pyrimidin-2-yl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6386175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69191843
• LogD (pH = 7.4): 0.37444982
• Log P: 0.52677697
• Molar Refractivity: 72.5569 cm^3
• Polarizability: 26.048866 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -1.61
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4