N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 639958
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O3/c26-17-6-7-24(19(28)21-17)13-18(27)20-11-14-10-16-12-23(8-9-25(16)22-14)15-4-2-1-3-5-15/h6-7,10,15H,1-5,8-9,11-13H2,(H,20,27)(H,21,26,28)
• InChIKey: PLMJSVQUIZZEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.750752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2076926
• LogD (pH = 7.4): -0.5006227
• Log P: -0.01394963
• Molar Refractivity: 114.1287 cm^3
• Polarizability: 39.304142 Å^3
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.75
• Polar Surface Area: 105.02 Å^2
• Rotatable Bonds: 5