2-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 786127
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(CC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)cccc3)ccs2)N1CCCC1
• InChI: InChI=1S/C20H22N4OS/c25-19(23-8-3-4-9-23)18-17(24-11-12-26-20(24)21-18)14-22-10-7-15-5-1-2-6-16(15)13-22/h1-2,5-6,11-12H,3-4,7-10,13-14H2
• InChIKey: KXCKTVQTSOHXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2512635
• LogD (pH = 7.4): 2.4236195
• Log P: 2.5086505
• Molar Refractivity: 115.8956 cm^3
• Polarizability: 39.12738 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -4.12
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3