1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 382635
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCN1C(=O)NCC1
• Canonical SMILES: Cc1c(C)sc2c1c(NCCN1CCNC1=O)ncn2
• InChI: InChI=1S/C13H17N5OS/c1-8-9(2)20-12-10(8)11(16-7-17-12)14-3-5-18-6-4-15-13(18)19/h7H,3-6H2,1-2H3,(H,15,19)(H,14,16,17)
• InChIKey: ASKNRNVKTMEMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.61778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.474844
• LogD (pH = 7.4): 1.4837693
• Log P: 1.4838846
• Molar Refractivity: 80.5145 cm^3
• Polarizability: 29.57107 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: 1.96
• LOG S: -3.0
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4