1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one

• ChemBase ID: 514049
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C18H21N5O/c1-13(2)18-20-15-5-3-4-6-16(15)23(18)11-17(24)21-7-8-22-12-19-9-14(22)10-21/h3-6,9,12-13H,7-8,10-11H2,1-2H3
• InChIKey: AJHKWCXZBOTALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(2-isopropyl-1,3-benzodiazol-1-yl)ethanone
• Synonyms: 7-[(2-isopropyl-1H-benzimidazol-1-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5933745
• LogD (pH = 7.4): 1.5027072
• Log P: 1.5463151
• Molar Refractivity: 91.5801 cm^3
• Polarizability: 36.180042 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -3.04
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3