1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase ID: 508340
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-6-7-17(15(2)23-14)18-8-10-22-20(24-18)25-11-3-5-16(13-25)19(27)21-9-4-12-26/h6-8,10,16,26H,3-5,9,11-13H2,1-2H3,(H,21,27)
• InChIKey: NWQLJNAESVVMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• Synonyms: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175417
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.44200605
• LogD (pH = 7.4): 0.91892534
• Log P: 0.93031824
• Molar Refractivity: 104.9917 cm^3
• Polarizability: 40.931133 Å^3
• Polar Surface Area: 91.24 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: 1.61
• LOG S: -3.27
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6