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

• ChemBase ID: 316186
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: c12c(sc(c2CC)C)ncnc1N1CC(n2cncc2)CC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C16H19N5S/c1-3-13-11(2)22-16-14(13)15(18-9-19-16)20-6-4-12(8-20)21-7-5-17-10-21/h5,7,9-10,12H,3-4,6,8H2,1-2H3
• InChIKey: DQROGZRAMYZQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9199286
• LogD (pH = 7.4): 3.3910255
• Log P: 3.4547033
• Molar Refractivity: 89.9627 cm^3
• Polarizability: 33.51767 Å^3
• Polar Surface Area: 46.84 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: 2.58
• LOG S: -3.69
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3