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

• ChemBase ID: 839862
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1(cc(c2c1cccc2)CNCc1ncc[nH]1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1ncc[nH]1
• InChI: InChI=1S/C16H19N5O/c17-15(22)5-8-21-11-12(13-3-1-2-4-14(13)21)9-18-10-16-19-6-7-20-16/h1-4,6-7,11,18H,5,8-10H2,(H2,17,22)(H,19,20)
• InChIKey: IWEJRCBRRMABMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623332
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4884893
• LogD (pH = 7.4): 0.041064322
• Log P: 0.4412557
• Molar Refractivity: 84.7898 cm^3
• Polarizability: 33.8841 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.15
• LOG S: -2.55
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7