1-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 356043
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H21N5O3/c1-14-11-24(20(28)21-19(14)27)13-18(26)23-7-8-25-17(12-23)10-16(22-25)9-15-5-3-2-4-6-15/h2-6,10-11H,7-9,12-13H2,1H3,(H,21,27,28)
• InChIKey: QZROGFUURFLIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7485519
• LogD (pH = 7.4): 0.74777055
• Log P: 0.7488477
• Molar Refractivity: 113.6612 cm^3
• Polarizability: 38.866528 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.64
• Polar Surface Area: 92.99 Å^2
• Rotatable Bonds: 4