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

• ChemBase ID: 619242
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(CC(=O)N2CC(COc3cc(ccc3)C)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H28N4O2/c1-14-6-4-8-18(10-14)27-13-17-7-5-9-25(12-17)20(26)11-19-15(2)23-21(22)24-16(19)3/h4,6,8,10,17H,5,7,9,11-13H2,1-3H3,(H2,22,23,24)
• InChIKey: YGIZNMRXBOAVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9371264
• LogD (pH = 7.4): 2.105636
• Log P: 2.1082838
• Molar Refractivity: 107.2195 cm^3
• Polarizability: 40.45203 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.37
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5