2-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-2-yl}acetamide

• ChemBase ID: 442353
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: c1(N2C(CC(=O)N)CCCC2)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCCC1CC(=O)N
• InChI: InChI=1S/C14H23N5O/c1-10-17-11(5-6-15)8-14(18-10)19-7-3-2-4-12(19)9-13(16)20/h8,12H,2-7,9,15H2,1H3,(H2,16,20)
• InChIKey: IVWZVRSIGJZIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-2-yl}acetamide
• IUPAC Traditional name: 2-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-2-yl}acetamide
• Synonyms: 2-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.990927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.695427
• LogD (pH = 7.4): -1.494722
• Log P: 0.6445872
• Molar Refractivity: 79.1578 cm^3
• Polarizability: 29.947767 Å^3
• Polar Surface Area: 98.13 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: -0.97
• LOG S: -1.71
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 5