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

• ChemBase ID: 612361
• Molecular Formular: C12H17N3OS2
• Molecular Mass: 283.41288
• Monoisotopic Mass: 283.08130418
• SMILES: c1(c2c(nc(n1)C)scc2)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1nc(C)nc2c1ccs2)CO
• InChI: InChI=1S/C12H17N3OS2/c1-8-13-11(10-4-6-18-12(10)14-8)15-9(7-16)3-5-17-2/h4,6,9,16H,3,5,7H2,1-2H3,(H,13,14,15)/t9-/m0/s1
• InChIKey: PVXIMABQAKHSJR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1586027
• LogD (pH = 7.4): 2.2825806
• Log P: 2.2844203
• Molar Refractivity: 78.9465 cm^3
• Polarizability: 29.850544 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.21
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6