4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine

• ChemBase ID: 541865
• Molecular Formular: C16H18N6S2
• Molecular Mass: 358.48432
• Monoisotopic Mass: 358.10343661
• SMILES: n1c(N2CC(c3ncc[nH]3)CCC2)cc(nc1N)Sc1sccc1
• Canonical SMILES: Nc1nc(cc(n1)Sc1cccs1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H18N6S2/c17-16-20-12(9-13(21-16)24-14-4-2-8-23-14)22-7-1-3-11(10-22)15-18-5-6-19-15/h2,4-6,8-9,11H,1,3,7,10H2,(H,18,19)(H2,17,20,21)
• InChIKey: IFDKJZFZSZBGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• Synonyms: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-6-(2-thienylthio)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9376956
• LogD (pH = 7.4): 3.5733604
• Log P: 3.7619462
• Molar Refractivity: 100.4118 cm^3
• Polarizability: 36.95585 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -4.57
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4