1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 839919
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H25N5O/c1-14-5-6-15(2)20-19(14)17(16(3)24-20)13-18(27)25-9-11-26(12-10-25)21-22-7-4-8-23-21/h4-8,24H,9-13H2,1-3H3
• InChIKey: RHHRCCKBFJGGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• Synonyms: 2,4,7-trimethyl-3-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.964773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0679655
• LogD (pH = 7.4): 3.0700583
• Log P: 3.070085
• Molar Refractivity: 108.4587 cm^3
• Polarizability: 41.297245 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -4.74
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3