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

• ChemBase ID: 687145
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CNC)CCC1)C)N1CCOCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-19-15(10-16(20-13)21-6-8-24-9-7-21)14-4-3-5-22(12-14)17(23)11-18-2/h10,14,18H,3-9,11-12H2,1-2H3
• InChIKey: DWHCFXORCLQVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(methylamino)ethanone
• Synonyms: N-methyl-2-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7577808
• LogD (pH = 7.4): -0.7762803
• Log P: 0.657248
• Molar Refractivity: 93.7326 cm^3
• Polarizability: 35.52351 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.48
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4