2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 567021
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H21N5OS/c1-12-21-23-11-15(20-18(23)25-12)7-8-19-17(24)16-9-13-5-3-4-6-14(13)10-22(16)2/h3-6,11,16H,7-10H2,1-2H3,(H,19,24)
• InChIKey: PRZYADRGKCLNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5227921
• LogD (pH = 7.4): 1.890474
• Log P: 2.036678
• Molar Refractivity: 119.2407 cm^3
• Polarizability: 37.35154 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: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.71
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4