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

• ChemBase ID: 816622
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2cnc(nc2)COC)CC1)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C17H26N6OS/c1-22-16(20-21-17(22)25-3)8-13-4-6-23(7-5-13)11-14-9-18-15(12-24-2)19-10-14/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: XJEQPGJBYPSYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0449796
• LogD (pH = 7.4): 0.6876804
• Log P: 1.2180753
• Molar Refractivity: 103.4547 cm^3
• Polarizability: 38.730347 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.34
• LOG S: -1.85
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 7