(2S)-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-phenylpropanamide

• ChemBase ID: 369690
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c12c(sc(c2C)C)ncnc1N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](Nc1ncnc2c1c(C)c(s2)C)Cc1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-10-11(2)23-17-14(10)16(19-9-20-17)21-13(15(18)22)8-12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3,(H2,18,22)(H,19,20,21)/t13-/m0/s1
• InChIKey: BSRNDJWIYUFVHX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-phenylpropanamide
• Synonyms: (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4085655
• LogD (pH = 7.4): 3.4157786
• Log P: 3.4158714
• Molar Refractivity: 93.6395 cm^3
• Polarizability: 35.035027 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.16
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5