6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 358127
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: n1c(N2CC(c3n(ccn3)CCOC)CCC2)cc(nc1SC)N
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1cc(N)nc(n1)SC
• InChI: InChI=1S/C16H24N6OS/c1-23-9-8-21-7-5-18-15(21)12-4-3-6-22(11-12)14-10-13(17)19-16(20-14)24-2/h5,7,10,12H,3-4,6,8-9,11H2,1-2H3,(H2,17,19,20)
• InChIKey: RXBYFZSQNMKZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-(methylthio)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21589349
• LogD (pH = 7.4): 1.9356294
• Log P: 2.4316764
• Molar Refractivity: 100.1611 cm^3
• Polarizability: 36.692005 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: 1.62
• LOG S: -3.12
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 6