5-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 759548
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C17H21N5O/c1-3-14-15-5-4-6-20(15)7-8-21(14)11-13-10-17(23)22-16(18-13)9-12(2)19-22/h4-6,9-10,14,18H,3,7-8,11H2,1-2H3
• InChIKey: WFRPQSGCPHPUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -2.8
• Polar Surface Area: 58.33 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.69432235
• LogD (pH = 7.4): 1.7537448
• Log P: 1.8164529
• Molar Refractivity: 91.6274 cm^3
• Polarizability: 33.70768 Å^3
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.654973
• H Acceptors: 4