3-(2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol

• ChemBase ID: 419727
• Molecular Formular: C25H26N4O2S
• Molecular Mass: 446.56454
• Monoisotopic Mass: 446.17764709
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1sc(nc1)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C25H26N4O2S/c30-18-5-3-4-17(14-18)24-23-21(20-6-1-2-7-22(20)27-23)8-9-29(24)16-19-15-26-25(32-19)28-10-12-31-13-11-28/h1-7,14-15,24,27,30H,8-13,16H2
• InChIKey: PODISRKATPIDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• IUPAC Traditional name: 3-(2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• Synonyms: 3-(2-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.167178
• LogD (pH = 7.4): 4.5315294
• Log P: 4.543468
• Molar Refractivity: 127.7195 cm^3
• Polarizability: 49.63611 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.67
• LOG S: -5.25
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 4