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

• ChemBase ID: 466982
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c12c(sc(c2C)C)nc(nc1N[C@H](Cc1ccccc1)CO)CCN
• Canonical SMILES: NCCc1nc(N[C@H](Cc2ccccc2)CO)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H24N4OS/c1-12-13(2)25-19-17(12)18(22-16(23-19)8-9-20)21-15(11-24)10-14-6-4-3-5-7-14/h3-7,15,24H,8-11,20H2,1-2H3,(H,21,22,23)/t15-/m1/s1
• InChIKey: JBVLGMGHHYIFHU-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.091024
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6409041
• LogD (pH = 7.4): 1.7936978
• Log P: 3.774315
• Molar Refractivity: 104.6334 cm^3
• Polarizability: 39.499023 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.07
• LOG S: -3.41
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7