2-ethyl-5-({4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase ID: 550164
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H22N6S/c1-2-18-19-9-14(10-20-18)11-23-6-3-16(4-7-23)24-12-17(21-22-24)15-5-8-25-13-15/h5,8-10,12-13,16H,2-4,6-7,11H2,1H3
• InChIKey: DONLXJWBJKYFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-({4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC Traditional name: 2-ethyl-5-({4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyrimidine
• Synonyms: 2-ethyl-5-({4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.28636324
• LogD (pH = 7.4): 2.0276723
• Log P: 2.5846329
• Molar Refractivity: 111.1677 cm^3
• Polarizability: 39.049023 Å^3
• Polar Surface Area: 59.73 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: 1.68
• LOG S: -2.21
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5