3-[3-({[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 367590
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(Cc1nccn1C)Cc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C20H27N5O/c1-3-10-24(15-20-22-9-12-23(20)2)13-16-14-25(11-8-19(21)26)18-7-5-4-6-17(16)18/h4-7,9,12,14H,3,8,10-11,13,15H2,1-2H3,(H2,21,26)
• InChIKey: GVQRTKQOEJUEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(1-methylimidazol-2-yl)methyl](propyl)amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-(3-{[[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.479683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15717936
• LogD (pH = 7.4): 1.4467579
• Log P: 1.92731
• Molar Refractivity: 104.2538 cm^3
• Polarizability: 41.181034 Å^3
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.49
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 9