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

• ChemBase ID: 567472
• Molecular Formular: C17H23N9S
• Molecular Mass: 385.48982
• Monoisotopic Mass: 385.17971278
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnc(nc2)SC)CC1)C)Cn1ncnc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H23N9S/c1-24-15(10-26-12-18-11-21-26)22-23-16(24)14-3-5-25(6-4-14)9-13-7-19-17(27-2)20-8-13/h7-8,11-12,14H,3-6,9-10H2,1-2H3
• InChIKey: OMVVNCOTCCMATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.438971
• LogD (pH = 7.4): 0.114020504
• Log P: 0.37463665
• Molar Refractivity: 120.2916 cm^3
• Polarizability: 39.82571 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.48
• LOG S: -1.9
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 6