N-{[1-(2-amino-6-methoxypyrimidin-4-yl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 719047
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: n1c(N2CC(CNC(=O)C)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C13H21N5O2/c1-9(19)15-7-10-4-3-5-18(8-10)11-6-12(20-2)17-13(14)16-11/h6,10H,3-5,7-8H2,1-2H3,(H,15,19)(H2,14,16,17)
• InChIKey: KLFQNEXBCIWIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-amino-6-methoxypyrimidin-4-yl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[1-(2-amino-6-methoxypyrimidin-4-yl)piperidin-3-yl]methyl}acetamide
• Synonyms: N-{[1-(2-amino-6-methoxy-4-pyrimidinyl)-3-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267368
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.75160676
• LogD (pH = 7.4): 0.45074448
• Log P: 0.57106507
• Molar Refractivity: 78.4323 cm^3
• Polarizability: 28.593256 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.05
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4