1-methyl-2-[2-(thiophen-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1H-1,3-benzodiazole

• ChemBase ID: 417066
• Molecular Formular: C24H22N4S
• Molecular Mass: 398.52328
• Monoisotopic Mass: 398.15651772
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2sccc2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C24H22N4S/c1-27-21-11-5-4-10-20(21)26-24(27)23-22-18(17-8-2-3-9-19(17)25-22)12-13-28(23)15-16-7-6-14-29-16/h2-11,14,23,25H,12-13,15H2,1H3
• InChIKey: GYRFZQLAHJRTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[2-(thiophen-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[2-(thiophen-2-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1,3-benzodiazole
• Synonyms: 1-(1-methyl-1H-benzimidazol-2-yl)-2-(2-thienylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.778851
• LogD (pH = 7.4): 5.1233907
• Log P: 5.130179
• Molar Refractivity: 117.8689 cm^3
• Polarizability: 47.617176 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -5.99
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3