2-(3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 324413
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1(c(c(c2c1cccc2)CNC(c1nc2n(c1)ccs2)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C19H21N5OS/c1-12(16-10-23-7-8-26-19(23)22-16)21-9-15-13(2)24(11-18(20)25)17-6-4-3-5-14(15)17/h3-8,10,12,21H,9,11H2,1-2H3,(H2,20,25)
• InChIKey: IRAWPUMAOMBMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}-2-methylindol-1-yl)acetamide
• Synonyms: 2-(3-{[(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.044638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6819773
• LogD (pH = 7.4): 1.0459055
• Log P: 1.919349
• Molar Refractivity: 114.3844 cm^3
• Polarizability: 40.46062 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -4.15
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 6