2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrazine

• ChemBase ID: 428132
• Molecular Formular: C15H13ClN4
• Molecular Mass: 284.74352
• Monoisotopic Mass: 284.08287412
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)c1nccnc1
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)c1cnccn1
• InChI: InChI=1S/C15H13ClN4/c16-12-3-1-2-10-11-9-20(14-8-17-5-6-18-14)7-4-13(11)19-15(10)12/h1-3,5-6,8,19H,4,7,9H2
• InChIKey: GFGZUPOTQUVDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrazine
• IUPAC Traditional name: 2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrazine
• Synonyms: 6-chloro-2-(2-pyrazinyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3987682
• LogD (pH = 7.4): 2.398869
• Log P: 2.3988702
• Molar Refractivity: 80.2877 cm^3
• Polarizability: 31.06444 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -4.07
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1