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

• ChemBase ID: 547071
• Molecular Formular: C25H26N4O2S
• Molecular Mass: 446.56454
• Monoisotopic Mass: 446.17764709
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N4O2S/c1-30-21-10-6-8-19(24(21)31-2)23-22-18(17-7-4-5-9-20(17)28-22)11-12-29(23)15-16-13-26-25(32-3)27-14-16/h4-10,13-14,23,28H,11-12,15H2,1-3H3
• InChIKey: VOCGLDSRDWWJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4757495
• LogD (pH = 7.4): 4.549137
• Log P: 4.5501575
• Molar Refractivity: 130.0653 cm^3
• Polarizability: 50.979736 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.98
• LOG S: -5.38
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3