(2S)-2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 825057
• Molecular Formular: C15H24N4OS2
• Molecular Mass: 340.50726
• Monoisotopic Mass: 340.13915341
• SMILES: c12c(sc(c2C)C)nc(nc1N[C@@H](CCSC)CO)CCN
• Canonical SMILES: CSCC[C@H](Nc1nc(CCN)nc2c1c(C)c(s2)C)CO
• InChI: InChI=1S/C15H24N4OS2/c1-9-10(2)22-15-13(9)14(18-12(19-15)4-6-16)17-11(8-20)5-7-21-3/h11,20H,4-8,16H2,1-3H3,(H,17,18,19)/t11-/m0/s1
• InChIKey: OQRZIDOKBAITAT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102047
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.39450243
• LogD (pH = 7.4): 0.7582866
• Log P: 2.7389178
• Molar Refractivity: 97.1031 cm^3
• Polarizability: 36.729946 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.01
• LOG S: -2.39
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 8