N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 326665
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)Cc1c([nH]c2c1c(ccc2C)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C20H23N5OS/c1-11-5-6-12(2)19-18(11)16(13(3)22-19)9-17(26)21-8-7-15-10-25-20(23-15)27-14(4)24-25/h5-6,10,22H,7-9H2,1-4H3,(H,21,26)
• InChIKey: UNZUYEOCLKBSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.389898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3250132
• LogD (pH = 7.4): 3.328325
• Log P: 3.3283675
• Molar Refractivity: 129.1847 cm^3
• Polarizability: 41.507378 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -5.16
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5