3-{5-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide

• ChemBase ID: 553799
• Molecular Formular: C17H24N6O4
• Molecular Mass: 376.41026
• Monoisotopic Mass: 376.18590328
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CN1CC(=O)NC1=O)C
• InChI: InChI=1S/C17H24N6O4/c1-11(2)18-14(24)4-3-12-7-13-8-21(5-6-23(13)20-12)16(26)10-22-9-15(25)19-17(22)27/h7,11H,3-6,8-10H2,1-2H3,(H,18,24)(H,19,25,27)
• InChIKey: BYYYCSKVOJTUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-{5-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide
• Synonyms: 3-{5-[(2,4-dioxo-1-imidazolidinyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6177435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0610735
• LogD (pH = 7.4): -2.063586
• Log P: -2.060993
• Molar Refractivity: 106.4386 cm^3
• Polarizability: 36.442715 Å^3
• Polar Surface Area: 116.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.18
• LOG S: -1.39
• Polar Surface Area: 116.64 Å^2
• Rotatable Bonds: 6