N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 539583
• Molecular Formular: C24H33N5O
• Molecular Mass: 407.55172
• Monoisotopic Mass: 407.2685107
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H33N5O/c1-4-28-11-13-29(14-12-28)24(16-20-7-5-6-8-21(20)17-24)23(30)25-10-9-22-26-18(2)15-19(3)27-22/h5-8,15H,4,9-14,16-17H2,1-3H3,(H,25,30)
• InChIKey: QIFMOMOFIAKSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(4-ethyl-1-piperazinyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.018468276
• LogD (pH = 7.4): 1.7301248
• Log P: 2.3081992
• Molar Refractivity: 120.6475 cm^3
• Polarizability: 46.565296 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.6
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5