2-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 539856
• Molecular Formular: C25H22N4OS
• Molecular Mass: 426.53338
• Monoisotopic Mass: 426.15143234
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1csc2n1cc(n2)C
• InChI: InChI=1S/C25H22N4OS/c1-15-6-5-7-17(12-15)23-22-19(18-8-3-4-9-20(18)27-22)10-11-28(23)24(30)21-14-31-25-26-16(2)13-29(21)25/h3-9,12-14,23,27H,10-11H2,1-2H3
• InChIKey: VYVYHOLXMWQCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2113886
• LogD (pH = 7.4): 4.2232475
• Log P: 4.2234006
• Molar Refractivity: 135.0634 cm^3
• Polarizability: 47.524433 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -7.37
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2