4-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 410054
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C(c2c(NC(=O)C1)cccc2)c1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(N(C1)C(=O)c1cn2c(n1)CNCC2)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c28-20-14-27(22(29)18-13-26-11-10-23-12-19(26)24-18)21(15-6-2-1-3-7-15)16-8-4-5-9-17(16)25-20/h1-9,13,21,23H,10-12,14H2,(H,25,28)
• InChIKey: IUNGREYYGOKNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 4-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• Synonyms: 5-phenyl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.968262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56153953
• LogD (pH = 7.4): 1.6093228
• Log P: 1.6700376
• Molar Refractivity: 110.2146 cm^3
• Polarizability: 41.398052 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -3.37
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2