6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 662576
• Molecular Formular: C17H27N7S
• Molecular Mass: 361.50818
• Monoisotopic Mass: 361.2048649
• SMILES: n1(c(nnc1SC)CC1CCN(c2cc(ncn2)NC(C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C17H27N7S/c1-12(2)20-14-10-15(19-11-18-14)24-7-5-13(6-8-24)9-16-21-22-17(25-4)23(16)3/h10-13H,5-9H2,1-4H3,(H,18,19,20)
• InChIKey: MQPLUJUNMOKSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• Synonyms: N-isopropyl-6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2127693
• LogD (pH = 7.4): 2.4762232
• Log P: 2.6314454
• Molar Refractivity: 108.251 cm^3
• Polarizability: 38.787582 Å^3
• Polar Surface Area: 71.76 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: 2.6
• LOG S: -4.06
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6