N-(pyridin-3-ylmethyl)-4-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyridine-2-carboxamide

• ChemBase ID: 752471
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(CC(N(C[C@@H]1C)C)(C)C)c1cc(C(=O)NCc2cnccc2)ncc1
• Canonical SMILES: C[C@H]1CN(C)C(CN1c1ccnc(c1)C(=O)NCc1cccnc1)(C)C
• InChI: InChI=1S/C20H27N5O/c1-15-13-24(4)20(2,3)14-25(15)17-7-9-22-18(10-17)19(26)23-12-16-6-5-8-21-11-16/h5-11,15H,12-14H2,1-4H3,(H,23,26)/t15-/m0/s1
• InChIKey: KGDUUSALLARLRK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyridine-2-carboxamide
• Synonyms: N-(3-pyridinylmethyl)-4-[(2S)-2,4,5,5-tetramethyl-1-piperazinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0929463
• LogD (pH = 7.4): 0.76181304
• Log P: 1.791431
• Molar Refractivity: 103.9144 cm^3
• Polarizability: 39.466373 Å^3
• Polar Surface Area: 61.36 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: 0.17
• LOG S: -1.93
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4