2-(5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase ID: 836878
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1nc(no1)c1nccnc1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1onc(n1)c1cnccn1)C
• InChI: InChI=1S/C21H22N6O/c1-13(2)20-19-15(14-5-3-4-6-16(14)24-19)7-10-27(20)12-18-25-21(26-28-18)17-11-22-8-9-23-17/h3-6,8-9,11,13,20,24H,7,10,12H2,1-2H3
• InChIKey: BENRMOYHNFMBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC Traditional name: 2-[5-({1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine
• Synonyms: 1-isopropyl-2-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.36912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5515146
• LogD (pH = 7.4): 3.1853745
• Log P: 3.2040803
• Molar Refractivity: 117.5697 cm^3
• Polarizability: 42.35388 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -3.66
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3