4-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 456297
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: n1n(cc(n1)COC)C1CCN(c2nc(ncc2)SC)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C14H20N6OS/c1-21-10-11-9-20(18-17-11)12-4-7-19(8-5-12)13-3-6-15-14(16-13)22-2/h3,6,9,12H,4-5,7-8,10H2,1-2H3
• InChIKey: IZFDOZACJNFJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-{4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5622959
• LogD (pH = 7.4): 1.8674589
• Log P: 1.8733553
• Molar Refractivity: 99.9956 cm^3
• Polarizability: 32.92156 Å^3
• Polar Surface Area: 68.96 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: 0.91
• LOG S: -2.32
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5