2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide

• ChemBase ID: 429945
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)N)CCC1)C)N1CCOCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c1-12-18-14(9-16(19-12)21-5-7-23-8-6-21)13-3-2-4-20(10-13)11-15(17)22/h9,13H,2-8,10-11H2,1H3,(H2,17,22)
• InChIKey: VBHJTKFWXJBAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• Synonyms: 2-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.78
• LOG S: -2.17
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 89.2339 cm^3
• Polarizability: 33.61226 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.527347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6928179
• LogD (pH = 7.4): 0.5185459
• Log P: 0.59403