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

• ChemBase ID: 506181
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2c(nc(nc2C)N)C)CCC1
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-12-15(13(2)23-20(21)22-12)10-18(27)26-9-5-6-14(11-26)19-24-16-7-3-4-8-17(16)25-19/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,24,25)(H2,21,22,23)
• InChIKey: KIDUAOWHNRBRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9056894
• LogD (pH = 7.4): 1.2695315
• Log P: 1.2754263
• Molar Refractivity: 104.4683 cm^3
• Polarizability: 40.481876 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.36
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3