2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

• ChemBase ID: 488969
• Molecular Formular: C16H15FN4O2
• Molecular Mass: 314.3143032
• Monoisotopic Mass: 314.11790396
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1cc(ncn1)O)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H15FN4O2/c1-9-12(11-3-2-4-13(17)16(11)21-9)6-15(23)18-7-10-5-14(22)20-8-19-10/h2-5,8,21H,6-7H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: DFGJIFOOLJPVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• Synonyms: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.668267
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6420779
• LogD (pH = 7.4): 1.6420566
• Log P: 1.6420797
• Molar Refractivity: 83.5862 cm^3
• Polarizability: 32.1088 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.64
• LOG S: -2.89
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4