1-(1-methyl-1H-imidazol-2-yl)-2-{[2-(methylsulfanyl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 537084
• Molecular Formular: C11H15N5OS
• Molecular Mass: 265.3347
• Monoisotopic Mass: 265.09973113
• SMILES: c1(n(ccn1)C)C(CNc1nc(ncc1)SC)O
• Canonical SMILES: CSc1nccc(n1)NCC(c1nccn1C)O
• InChI: InChI=1S/C11H15N5OS/c1-16-6-5-12-10(16)8(17)7-14-9-3-4-13-11(15-9)18-2/h3-6,8,17H,7H2,1-2H3,(H,13,14,15)
• InChIKey: CRPILFHPBNCATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-imidazol-2-yl)-2-{[2-(methylsulfanyl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(1-methylimidazol-2-yl)-2-{[2-(methylsulfanyl)pyrimidin-4-yl]amino}ethanol
• Synonyms: 1-(1-methyl-1H-imidazol-2-yl)-2-{[2-(methylthio)-4-pyrimidinyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14091718
• LogD (pH = 7.4): 0.83384687
• Log P: 0.8486742
• Molar Refractivity: 73.7632 cm^3
• Polarizability: 27.089499 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -1.44
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5