2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase ID: 762254
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(cc(c2c1cccc2)CN1CCN(c2cc(ncn2)CC)CC1)CC(=O)N
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C21H26N6O/c1-2-17-11-21(24-15-23-17)26-9-7-25(8-10-26)12-16-13-27(14-20(22)28)19-6-4-3-5-18(16)19/h3-6,11,13,15H,2,7-10,12,14H2,1H3,(H2,22,28)
• InChIKey: WDDSQOZXMOPSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}indol-1-yl)acetamide
• Synonyms: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.30249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54542106
• LogD (pH = 7.4): 1.4651009
• Log P: 2.1492143
• Molar Refractivity: 111.2355 cm^3
• Polarizability: 42.97429 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.44
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6