5-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine

• ChemBase ID: 470250
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(nc2)CC)CCC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C19H28N6O/c1-3-5-8-17-14-25(23-22-17)13-15-7-6-9-24(12-15)19(26)16-10-20-18(4-2)21-11-16/h10-11,14-15H,3-9,12-13H2,1-2H3
• InChIKey: QGSQCRAJRKIXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine
• IUPAC Traditional name: 5-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine
• Synonyms: 5-({3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2836916
• LogD (pH = 7.4): 2.283708
• Log P: 2.2837083
• Molar Refractivity: 112.7664 cm^3
• Polarizability: 38.130924 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -2.99
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 10