2-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,3-thiazole

• ChemBase ID: 603291
• Molecular Formular: C23H23N3S2
• Molecular Mass: 405.57882
• Monoisotopic Mass: 405.13333975
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1sc(nc1)C
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C23H23N3S2/c1-15-24-13-18(28-15)14-26-12-11-20-19-5-3-4-6-21(19)25-22(20)23(26)16-7-9-17(27-2)10-8-16/h3-10,13,23,25H,11-12,14H2,1-2H3
• InChIKey: FLXCODYNTIVVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,3-thiazole
• IUPAC Traditional name: 2-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,3-thiazole
• Synonyms: 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.541358
• LogD (pH = 7.4): 5.0134897
• Log P: 5.0245214
• Molar Refractivity: 119.9618 cm^3
• Polarizability: 47.259552 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.98
• LOG S: -6.0
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3