1-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 435848
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: c12c(c(nc(n1)C)NCCN1C(=O)NCC1)ccs2
• Canonical SMILES: Cc1nc(NCCN2CCNC2=O)c2c(n1)scc2
• InChI: InChI=1S/C12H15N5OS/c1-8-15-10(9-2-7-19-11(9)16-8)13-3-5-17-6-4-14-12(17)18/h2,7H,3-6H2,1H3,(H,14,18)(H,13,15,16)
• InChIKey: JXTSKZFCFCLBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-{2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92073333
• LogD (pH = 7.4): 1.0544196
• Log P: 1.0564253
• Molar Refractivity: 75.0414 cm^3
• Polarizability: 27.82359 Å^3
• Polar Surface Area: 70.15 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: 2.12
• LOG S: -3.03
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4