7-methyl-3-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase ID: 841302
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(c2c([nH]c1)c(ccc2)C)CN1CCN(c2ncc(cn2)CCC)CC1
• Canonical SMILES: CCCc1cnc(nc1)N1CCN(CC1)Cc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C21H27N5/c1-3-5-17-12-23-21(24-13-17)26-10-8-25(9-11-26)15-18-14-22-20-16(2)6-4-7-19(18)20/h4,6-7,12-14,22H,3,5,8-11,15H2,1-2H3
• InChIKey: LRSNJCPTNFUOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 7-methyl-3-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole
• Synonyms: 7-methyl-3-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.326323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.050742
• LogD (pH = 7.4): 3.801169
• Log P: 4.4229
• Molar Refractivity: 108.1305 cm^3
• Polarizability: 41.73715 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -3.86
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5