6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 429477
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: n1c(N2CCC(c3n(ccn3)CCOC)CC2)cc(nc1SC)N
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1cc(N)nc(n1)SC
• InChI: InChI=1S/C16H24N6OS/c1-23-10-9-22-8-5-18-15(22)12-3-6-21(7-4-12)14-11-13(17)19-16(20-14)24-2/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H2,17,19,20)
• InChIKey: MHJRZNFFWARREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(methylthio)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4023168
• LogD (pH = 7.4): 1.7511567
• Log P: 2.275769
• Molar Refractivity: 100.3151 cm^3
• Polarizability: 36.692398 Å^3
• Polar Surface Area: 82.09 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: 1.59
• LOG S: -3.1
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 6