N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 721666
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H18N6S/c1-4-20-8-18-19-11(20)5-6-15-13-12-9(2)10(3)21-14(12)17-7-16-13/h7-8H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: CTPFBQZTRVOWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.172321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0459907
• LogD (pH = 7.4): 2.055828
• Log P: 2.0559547
• Molar Refractivity: 88.0751 cm^3
• Polarizability: 31.462673 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.04
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5