3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase ID: 675011
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: N1(C(=O)c2cc(NCc3c(ccs3)C)ccc2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C19H20N4OS/c1-14-5-8-25-18(14)11-21-16-4-2-3-15(9-16)19(24)22-6-7-23-13-20-10-17(23)12-22/h2-5,8-10,13,21H,6-7,11-12H2,1H3
• InChIKey: XIKYWCTTYBDGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC Traditional name: 3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline
• Synonyms: 3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-N-[(3-methyl-2-thienyl)methyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.22435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9990261
• LogD (pH = 7.4): 2.4411297
• Log P: 2.4729476
• Molar Refractivity: 102.0399 cm^3
• Polarizability: 37.348606 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.99
• LOG S: -2.62
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4