1-{2-[(pyrimidin-2-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase ID: 745301
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: C1(C(=O)N)CN(CCNc2ncccn2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1ncccn1
• InChI: InChI=1S/C12H19N5O/c13-11(18)10-3-1-7-17(9-10)8-6-16-12-14-4-2-5-15-12/h2,4-5,10H,1,3,6-9H2,(H2,13,18)(H,14,15,16)
• InChIKey: KSFVWLJIOZBFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(pyrimidin-2-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153519
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2147486
• LogD (pH = 7.4): -1.4595548
• Log P: -0.35798037
• Molar Refractivity: 70.9313 cm^3
• Polarizability: 26.430653 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -1.83
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5