3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]pyrrolidin-3-ol

• ChemBase ID: 865420
• Molecular Formular: C11H20N4OS
• Molecular Mass: 256.3677
• Monoisotopic Mass: 256.13578228
• SMILES: c1(n(ccn1)C)SCCNCC1(CCNC1)O
• Canonical SMILES: Cn1ccnc1SCCNCC1(O)CNCC1
• InChI: InChI=1S/C11H20N4OS/c1-15-6-4-14-10(15)17-7-5-13-9-11(16)2-3-12-8-11/h4,6,12-13,16H,2-3,5,7-9H2,1H3
• InChIKey: BMMVGTUCRJXUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)methyl]pyrrolidin-3-ol
• Synonyms: 3-[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02517
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9734683
• LogD (pH = 7.4): -3.878279
• Log P: -0.4157047
• Molar Refractivity: 70.5422 cm^3
• Polarizability: 27.807247 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.44
• LOG S: 0.31
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 6