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

• ChemBase ID: 365834
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: N1(C(=O)c2c(c(NCc3ncccc3)ccc2)C)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C20H21N5O/c1-15-18(20(26)24-9-10-25-14-21-12-17(25)13-24)6-4-7-19(15)23-11-16-5-2-3-8-22-16/h2-8,12,14,23H,9-11,13H2,1H3
• InChIKey: KNQJRNIWFQRHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.737272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9349743
• LogD (pH = 7.4): 1.3918555
• Log P: 1.4238657
• Molar Refractivity: 102.4709 cm^3
• Polarizability: 37.799026 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.18
• LOG S: -1.59
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4