2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 863223
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nc2n(c1)nc(s2)C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-21-23-11-15(20-17(23)25-12)10-19-16(24)18(22(2)3)8-13-6-4-5-7-14(13)9-18/h4-7,11H,8-10H2,1-3H3,(H,19,24)
• InChIKey: GTWKQJNBFSAUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(dimethylamino)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09159984
• LogD (pH = 7.4): 1.6353292
• Log P: 2.1642845
• Molar Refractivity: 119.261 cm^3
• Polarizability: 37.352116 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.14
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3