3-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase ID: 778407
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1cn(c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H20N6OS/c1-12-22-24-11-14(21-18(24)26-12)9-20-8-13-10-23(7-6-17(19)25)16-5-3-2-4-15(13)16/h2-5,10-11,20H,6-9H2,1H3,(H2,19,25)
• InChIKey: FUFQSPANIKTCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}indol-1-yl)propanamide
• Synonyms: 3-[3-({[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.457205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93711007
• LogD (pH = 7.4): 0.79607946
• Log P: 1.5005473
• Molar Refractivity: 121.9776 cm^3
• Polarizability: 39.584507 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -3.94
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 7