5-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 663592
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H23N5O2/c1-14-19(21(28)23-15(2)22-14)12-20(27)25-8-9-26-18(13-25)11-17(24-26)10-16-6-4-3-5-7-16/h3-7,11H,8-10,12-13H2,1-2H3,(H,22,23,28)
• InChIKey: LNHSGNNWXAHGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7194306
• LogD (pH = 7.4): 0.71397895
• Log P: 0.719795
• Molar Refractivity: 118.1458 cm^3
• Polarizability: 40.196686 Å^3
• Polar Surface Area: 79.59 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: 1.44
• LOG S: -3.18
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4