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

• ChemBase ID: 775032
• Molecular Formular: C17H27N7S
• Molecular Mass: 361.50818
• Monoisotopic Mass: 361.2048649
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(CC1)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H27N7S/c1-12(2)15-10-16(21-13(3)20-15)24-7-4-14(5-8-24)18-6-9-25-17-11-19-23-22-17/h10-12,14,18H,4-9H2,1-3H3,(H,19,22,23)
• InChIKey: MHKUEHURXROHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.450233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9445297
• LogD (pH = 7.4): 0.34705573
• Log P: 0.70808476
• Molar Refractivity: 104.3869 cm^3
• Polarizability: 39.161583 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -2.52
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 7