2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one

• ChemBase ID: 828279
• Molecular Formular: C11H15N7O
• Molecular Mass: 261.2831
• Monoisotopic Mass: 261.13380814
• SMILES: n1(c(nnn1)N)CC(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)Cn1nnnc1N
• InChI: InChI=1S/C11H15N7O/c1-8-9-3-2-4-16(9)5-6-17(8)10(19)7-18-11(12)13-14-15-18/h2-4,8H,5-7H2,1H3,(H2,12,13,15)
• InChIKey: JPTWKQFGVFTKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• Synonyms: 1-[2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4804875
• LogD (pH = 7.4): -0.48048693
• Log P: -0.48048693
• Molar Refractivity: 82.0039 cm^3
• Polarizability: 25.43724 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -1.51
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 2