2-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine

• ChemBase ID: 413323
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1CC(C)C)C(=O)c1nccnc1
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnccn1)C
• InChI: InChI=1S/C20H22N4O/c1-13(2)11-18-19-15(14-5-3-4-6-16(14)23-19)7-10-24(18)20(25)17-12-21-8-9-22-17/h3-6,8-9,12-13,18,23H,7,10-11H2,1-2H3
• InChIKey: CZXNLZSGPWVLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine
• Synonyms: 1-isobutyl-2-(2-pyrazinylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.2226 cm^3
• Polarizability: 38.34216 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.290472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6755533
• LogD (pH = 7.4): 2.6755536
• Log P: 2.6755536

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.76