2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 719600
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H22N6O/c27-19(25-11-9-24(10-12-25)18-13-21-7-8-22-18)14-26-17-4-2-1-3-16(17)23-20(26)15-5-6-15/h1-4,7-8,13,15H,5-6,9-12,14H2
• InChIKey: MLFLNOMTMQFWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-cyclopropyl-1-{2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95397335
• LogD (pH = 7.4): 1.3913248
• Log P: 1.4017863
• Molar Refractivity: 101.9536 cm^3
• Polarizability: 39.82735 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -3.94
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4