2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 594584
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C17H21FN4O2/c1-9(12-5-6-15(24-4)14(18)7-12)20-16(23)8-13-10(2)21-17(19)22-11(13)3/h5-7,9H,8H2,1-4H3,(H,20,23)(H2,19,21,22)
• InChIKey: BSPHSGXYUOUHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.171724
• LogD (pH = 7.4): 1.3402483
• Log P: 1.3428965
• Molar Refractivity: 90.2892 cm^3
• Polarizability: 33.589497 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.57
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5