methyl 6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidine-4-carboxylate

• ChemBase ID: 459735
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(c1cc(C(=O)OC)ncn1)C2
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C17H15ClN4O2/c1-24-17(23)15-7-16(20-9-19-15)22-5-4-14-12(8-22)11-6-10(18)2-3-13(11)21-14/h2-3,6-7,9,21H,4-5,8H2,1H3
• InChIKey: BFHLNFINDKUZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidine-4-carboxylate
• Synonyms: methyl 6-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7922735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.099695
• LogD (pH = 7.4): 3.1000278
• Log P: 3.100032
• Molar Refractivity: 92.9191 cm^3
• Polarizability: 35.485542 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.08
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3