6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 700805
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23FN4O/c1-12-16-8-15(21)5-6-17(16)24-19(12)11-25-7-3-4-14(10-25)18-9-20(26)23-13(2)22-18/h5-6,8-9,14,24H,3-4,7,10-11H2,1-2H3,(H,22,23,26)
• InChIKey: FPAZLWNNEFXGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3230332
• LogD (pH = 7.4): 3.1146324
• Log P: 4.039945
• Molar Refractivity: 100.6391 cm^3
• Polarizability: 38.883205 Å^3
• Polar Surface Area: 65.04 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: 1.71
• LOG S: -2.24
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3