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

• ChemBase ID: 574827
• Molecular Formular: C12H14N6S2
• Molecular Mass: 306.40976
• Monoisotopic Mass: 306.07213648
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C12H14N6S2/c1-6-7(2)19-11-9(6)10(15-5-16-11)14-4-3-8-17-18-12(13)20-8/h5H,3-4H2,1-2H3,(H2,13,18)(H,14,15,16)
• InChIKey: UJVICVZOTAUYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973667
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1755433
• LogD (pH = 7.4): 2.1846452
• Log P: 2.1847627
• Molar Refractivity: 84.7637 cm^3
• Polarizability: 30.018946 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.15
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4