2-(4-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)acetamide

• ChemBase ID: 654629
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: c1(nc(cc(n1)CC)NC1CCN(CC(=O)N)CC1)N1CCCCC1
• Canonical SMILES: CCc1cc(NC2CCN(CC2)CC(=O)N)nc(n1)N1CCCCC1
• InChI: InChI=1S/C18H30N6O/c1-2-14-12-17(22-18(21-14)24-8-4-3-5-9-24)20-15-6-10-23(11-7-15)13-16(19)25/h12,15H,2-11,13H2,1H3,(H2,19,25)(H,20,21,22)
• InChIKey: GMHZBLIVRPKWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-(4-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)acetamide
• Synonyms: 2-{4-[(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)amino]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.613693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9860537
• LogD (pH = 7.4): 0.7321945
• Log P: 1.2839199
• Molar Refractivity: 102.3225 cm^3
• Polarizability: 37.8008 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.92
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6