5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 654323
• Molecular Formular: C17H15ClN4OS
• Molecular Mass: 358.8452
• Monoisotopic Mass: 358.0655098
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)c1cnc(nc1)SC)C2
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C17H15ClN4OS/c1-24-17-19-7-10(8-20-17)16(23)22-5-4-15-13(9-22)12-6-11(18)2-3-14(12)21-15/h2-3,6-8,21H,4-5,9H2,1H3
• InChIKey: VGLWQJPBCWJEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 8-chloro-2-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8131962
• LogD (pH = 7.4): 2.813199
• Log P: 2.813199
• Molar Refractivity: 98.1004 cm^3
• Polarizability: 37.744843 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.83
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2