6,6-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 350002
• Molecular Formular: C18H29N5O2S
• Molecular Mass: 379.52016
• Monoisotopic Mass: 379.20419619
• SMILES: n12c(cc(n1)CNC(=O)C1NC(=O)C(SC1)(C)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CSC(C(=O)N1)(C)C)C
• InChI: InChI=1S/C18H29N5O2S/c1-12(2)9-22-5-6-23-14(10-22)7-13(21-23)8-19-16(24)15-11-26-18(3,4)17(25)20-15/h7,12,15H,5-6,8-11H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: HAYCJMGAUXPBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.840597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.855738
• LogD (pH = 7.4): -0.08768662
• Log P: 0.65193635
• Molar Refractivity: 115.0222 cm^3
• Polarizability: 40.24758 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.46
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5