2-(2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 318097
• Molecular Formular: C28H27N5O
• Molecular Mass: 449.54688
• Monoisotopic Mass: 449.22156051
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C28H27N5O/c1-2-34-22-12-10-20(11-13-22)27-26-24(23-8-3-4-9-25(23)31-26)14-18-32(27)19-21-7-5-17-33(21)28-29-15-6-16-30-28/h3-13,15-17,27,31H,2,14,18-19H2,1H3
• InChIKey: YVYBIVIJPRIYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 2-(2-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrrol-1-yl)pyrimidine
• Synonyms: 1-(4-ethoxyphenyl)-2-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6974115
• LogD (pH = 7.4): 5.3009086
• Log P: 5.3179398
• Molar Refractivity: 145.2217 cm^3
• Polarizability: 52.740154 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.81
• LOG S: -6.55
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4