1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 347984
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H24N6O/c28-20(15-25-10-12-26(13-11-25)21-22-7-3-8-23-21)27-9-6-19-17(14-27)16-4-1-2-5-18(16)24-19/h1-5,7-8,24H,6,9-15H2
• InChIKey: FDZIUIWKCSOAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57151824
• LogD (pH = 7.4): 1.3294683
• Log P: 1.356501
• Molar Refractivity: 109.8438 cm^3
• Polarizability: 42.325058 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.35
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3