2-(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}furan-2-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 589253
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1Cc2n(cnc2)CC1
• Canonical SMILES: Cn1c(nc2c1cccc2)c1ccc(o1)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H19N5O/c1-22-17-5-3-2-4-16(17)21-19(22)18-7-6-15(25-18)12-23-8-9-24-13-20-10-14(24)11-23/h2-7,10,13H,8-9,11-12H2,1H3
• InChIKey: RAKVMLVVCFGPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}furan-2-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}furan-2-yl)-1-methyl-1,3-benzodiazole
• Synonyms: 7-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1464629
• LogD (pH = 7.4): 1.9440811
• Log P: 2.0077503
• Molar Refractivity: 106.1505 cm^3
• Polarizability: 38.053288 Å^3
• Polar Surface Area: 52.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -1.73
• Polar Surface Area: 52.02 Å^2
• Rotatable Bonds: 3