5-(1-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazol-4-yl)pyrimidine

• ChemBase ID: 398687
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: c1(nnn(c1)CCc1nc(sc1)C(C)C)c1cncnc1
• Canonical SMILES: CC(c1scc(n1)CCn1nnc(c1)c1cncnc1)C
• InChI: InChI=1S/C14H16N6S/c1-10(2)14-17-12(8-21-14)3-4-20-7-13(18-19-20)11-5-15-9-16-6-11/h5-10H,3-4H2,1-2H3
• InChIKey: DCWRCTZIYBZOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazol-4-yl)pyrimidine
• IUPAC Traditional name: 5-{1-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1,2,3-triazol-4-yl}pyrimidine
• Synonyms: 5-{1-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1965148
• LogD (pH = 7.4): 2.1981122
• Log P: 2.1981328
• Molar Refractivity: 92.3872 cm^3
• Polarizability: 31.76719 Å^3
• Polar Surface Area: 69.38 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: 0.97
• LOG S: -2.22
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 5