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

• ChemBase ID: 680796
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnc(nc2)CC)CC1)C1CCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-2-19-21-11-17(12-22-19)20(27)25-9-7-15(8-10-25)13-26-14-18(23-24-26)16-5-3-4-6-16/h11-12,14-16H,2-10,13H2,1H3
• InChIKey: LSFFXEVDPWJMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine
• IUPAC Traditional name: 5-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine
• Synonyms: 5-({4-[(4-cyclopentyl-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): 2.304602
• LogD (pH = 7.4): 2.304618
• Log P: 2.304618
• Molar Refractivity: 115.6375 cm^3
• Polarizability: 39.167095 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -3.06
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5