1-(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}ethyl)-1H-imidazole

• ChemBase ID: 832245
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: c12c(c(c(s1)C)C)c(ncn2)CCn1cncc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)CCn1cncc1
• InChI: InChI=1S/C13H14N4S/c1-9-10(2)18-13-12(9)11(15-7-16-13)3-5-17-6-4-14-8-17/h4,6-8H,3,5H2,1-2H3
• InChIKey: JFTNTQJDPPDVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}ethyl)-1H-imidazole
• IUPAC Traditional name: 1-(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}ethyl)imidazole
• Synonyms: 4-[2-(1H-imidazol-1-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.068116
• LogD (pH = 7.4): 2.5323515
• Log P: 2.6006682
• Molar Refractivity: 72.7538 cm^3
• Polarizability: 27.503784 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.51
• LOG S: -2.37
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3