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

• ChemBase ID: 768053
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 317.09464575
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1sc2c(c1C)c(NCCc1c[nH]c(=O)[nH]c1=O)ncn2
• InChI: InChI=1S/C14H15N5O2S/c1-7-8(2)22-13-10(7)11(17-6-18-13)15-4-3-9-5-16-14(21)19-12(9)20/h5-6H,3-4H2,1-2H3,(H,15,17,18)(H2,16,19,20,21)
• InChIKey: LIQVSEIQBSSDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012746
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5772383
• LogD (pH = 7.4): 1.5853034
• Log P: 1.5864668
• Molar Refractivity: 85.2146 cm^3
• Polarizability: 31.273113 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.56
• LOG S: -2.85
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4