2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 544879
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(CC(=O)N2CC(CCC2)CCCOC)c(nc(nc1C)N)C
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H28N4O2/c1-12-15(13(2)20-17(18)19-12)10-16(22)21-8-4-6-14(11-21)7-5-9-23-3/h14H,4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: WKIJCHIFUSTHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethanone
• Synonyms: 5-{2-[3-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5802606
• LogD (pH = 7.4): 0.74877006
• Log P: 0.7514178
• Molar Refractivity: 91.9704 cm^3
• Polarizability: 34.64321 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.48
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6