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

• ChemBase ID: 570900
• Molecular Formular: C14H20N6S
• Molecular Mass: 304.4138
• Monoisotopic Mass: 304.14701567
• SMILES: n1(c(nnc1SC)CC1CCN(c2ncccn2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H20N6S/c1-19-12(17-18-14(19)21-2)10-11-4-8-20(9-5-11)13-15-6-3-7-16-13/h3,6-7,11H,4-5,8-10H2,1-2H3
• InChIKey: YHJFYRGWHQECIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8725549
• LogD (pH = 7.4): 1.8751224
• Log P: 1.8751552
• Molar Refractivity: 88.2088 cm^3
• Polarizability: 32.134594 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.95
• LOG S: -2.23
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4