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

• ChemBase ID: 604444
• Molecular Formular: C17H25N7S2
• Molecular Mass: 391.5573
• Monoisotopic Mass: 391.16128584
• SMILES: c12c(sc(c2C)C)nc(nc1NCCSc1n(c(nn1)C)CC)CCN
• Canonical SMILES: NCCc1nc(NCCSc2nnc(n2CC)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H25N7S2/c1-5-24-12(4)22-23-17(24)25-9-8-19-15-14-10(2)11(3)26-16(14)21-13(20-15)6-7-18/h5-9,18H2,1-4H3,(H,19,20,21)
• InChIKey: MKQNPNOUTOVYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.211653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2934036
• LogD (pH = 7.4): 0.859781
• Log P: 2.8406394
• Molar Refractivity: 113.0847 cm^3
• Polarizability: 41.50001 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.0
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 8