2-(butylsulfanyl)-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 724334
• Molecular Formular: C16H25N7S
• Molecular Mass: 347.4816
• Monoisotopic Mass: 347.18921484
• SMILES: n1c(N2CCC(c3n(cnn3)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C16H25N7S/c1-3-4-9-24-16-19-13(17)10-14(20-16)23-7-5-12(6-8-23)15-21-18-11-22(15)2/h10-12H,3-9H2,1-2H3,(H2,17,19,20)
• InChIKey: XWTLVBAFFOARSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8743786
• LogD (pH = 7.4): 2.2161024
• Log P: 2.582414
• Molar Refractivity: 103.4106 cm^3
• Polarizability: 36.95755 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.04
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 6