1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-4-amine

• ChemBase ID: 622626
• Molecular Formular: C20H26N8
• Molecular Mass: 378.47404
• Monoisotopic Mass: 378.22804287
• SMILES: c1(N2CCC(CC2)NCCc2nc(n[nH]2)c2cnccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H26N8/c1-14-12-15(2)24-20(23-14)28-10-6-17(7-11-28)22-9-5-18-25-19(27-26-18)16-4-3-8-21-13-16/h3-4,8,12-13,17,22H,5-7,9-11H2,1-2H3,(H,25,26,27)
• InChIKey: BXDYDDBSYXEYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-4-amine
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.07518
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7076178
• LogD (pH = 7.4): -0.5480961
• Log P: 0.87556756
• Molar Refractivity: 121.191 cm^3
• Polarizability: 41.714733 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: -3.14
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 6