3-{1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase ID: 538642
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC(CC1)N1CCOC1=O)N
• InChI: InChI=1S/C16H23N5O2/c1-3-4-13-11(2)18-15(17)19-14(13)20-7-5-12(6-8-20)21-9-10-23-16(21)22/h3,12H,1,4-10H2,2H3,(H2,17,18,19)
• InChIKey: YZNQNWWYPUGMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1,3-oxazolidin-2-one
• Synonyms: 3-[1-(5-allyl-2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.985981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26565263
• LogD (pH = 7.4): 0.96278447
• Log P: 1.5335045
• Molar Refractivity: 90.3665 cm^3
• Polarizability: 33.064144 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.83
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4