N-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 394877
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: C(=O)(N1CCN(c2c(=O)[nH]ccn2)CC1)Nc1cc2c(cc1C)OCO2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc[nH]c1=O)Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C17H19N5O4/c1-11-8-13-14(26-10-25-13)9-12(11)20-17(24)22-6-4-21(5-7-22)15-16(23)19-3-2-18-15/h2-3,8-9H,4-7,10H2,1H3,(H,19,23)(H,20,24)
• InChIKey: RXZGBVAAPFOXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• Synonyms: N-(6-methyl-1,3-benzodioxol-5-yl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.46213
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4839956
• LogD (pH = 7.4): 0.48390028
• Log P: 0.48423663
• Molar Refractivity: 93.7947 cm^3
• Polarizability: 34.93731 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -3.05
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 2