N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 688048
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: n1c(n(nc1C)CCNc1c2c(nc(n1)C)scc2)C
• Canonical SMILES: Cc1nc(NCCn2nc(nc2C)C)c2c(n1)scc2
• InChI: InChI=1S/C13H16N6S/c1-8-16-12(11-4-7-20-13(11)17-8)14-5-6-19-10(3)15-9(2)18-19/h4,7H,5-6H2,1-3H3,(H,14,16,17)
• InChIKey: YDQMIIAMOXARRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.799446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0353746
• LogD (pH = 7.4): 2.1685503
• Log P: 2.1705453
• Molar Refractivity: 92.3783 cm^3
• Polarizability: 29.625973 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.17
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4