3-{4-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase ID: 353836
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nc2c(n1CCCC)cccc2)CN1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: CCCCn1c(CN2CCN(CC2)c2ncc[nH]c2=O)nc2c1cccc2
• InChI: InChI=1S/C20H26N6O/c1-2-3-10-26-17-7-5-4-6-16(17)23-18(26)15-24-11-13-25(14-12-24)19-20(27)22-9-8-21-19/h4-9H,2-3,10-15H2,1H3,(H,22,27)
• InChIKey: QYDWBKWNEYBAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-{4-[(1-butyl-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• Synonyms: 3-{4-[(1-butyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.46248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85511607
• LogD (pH = 7.4): 1.7983608
• Log P: 1.8444613
• Molar Refractivity: 105.204 cm^3
• Polarizability: 41.40428 Å^3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -4.01
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6