N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 429529
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cc(n2)C)C)C1)CCc1ncccc1
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCC(=O)N(C2)CCc2ccccn2)nc(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-13-16(2)25-19(24-15)8-11-23-21(28)17-6-7-20(27)26(14-17)12-9-18-5-3-4-10-22-18/h3-5,10,13,17H,6-9,11-12,14H2,1-2H3,(H,23,28)
• InChIKey: ZPKQKBPJFPHVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60095596
• LogD (pH = 7.4): 0.6453584
• Log P: 0.6459558
• Molar Refractivity: 105.8633 cm^3
• Polarizability: 40.872967 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -4.1
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7