1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 718165
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-13-17(16-7-3-4-8-18(16)22-13)10-21(27)25-9-5-6-15(12-25)19-11-20(26)24-14(2)23-19/h3-4,7-8,11,15,22H,5-6,9-10,12H2,1-2H3,(H,23,24,26)
• InChIKey: SCPQXRZAPJXACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• Synonyms: 2-methyl-6-{1-[(2-methyl-1H-indol-3-yl)acetyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.067407
• LogD (pH = 7.4): 3.0674074
• Log P: 3.067418
• Molar Refractivity: 105.0342 cm^3
• Polarizability: 40.835556 Å^3
• Polar Surface Area: 82.11 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: 1.32
• LOG S: -2.98
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3