N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase ID: 758108
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(CNC(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H31N5O/c1-18(2)9-15(10-19(3,4)23-18)24-8-5-14(13-24)11-22-17(25)16-12-20-6-7-21-16/h6-7,12,14-15,23H,5,8-11,13H2,1-4H3,(H,22,25)
• InChIKey: CBLKDYKUOOBMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide
• Synonyms: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.0916247
• LogD (pH = 7.4): -4.158346
• Log P: 0.12052416
• Molar Refractivity: 99.187 cm^3
• Polarizability: 38.75324 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -3.52
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4