2-(2-aminoethyl)-5,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 368054
• Molecular Formular: C14H19N7S2
• Molecular Mass: 349.47756
• Monoisotopic Mass: 349.11433564
• SMILES: c12c(sc(c2C)C)nc(nc1NCCSc1[nH]nnc1)CCN
• Canonical SMILES: NCCc1nc(NCCSc2cnn[nH]2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C14H19N7S2/c1-8-9(2)23-14-12(8)13(18-10(19-14)3-4-15)16-5-6-22-11-7-17-21-20-11/h7H,3-6,15H2,1-2H3,(H,16,18,19)(H,17,20,21)
• InChIKey: SILLGTUJQAYDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-5,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-5,6-dimethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(2-aminoethyl)-5,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.557644
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6632814
• LogD (pH = 7.4): 0.5532676
• Log P: 0.797724
• Molar Refractivity: 97.6521 cm^3
• Polarizability: 36.128395 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.2
• LOG S: -2.62
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 7