N,5-dimethyl-N-(2-phenylethyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 321966
• Molecular Formular: C23H23N5OS
• Molecular Mass: 417.52662
• Monoisotopic Mass: 417.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H23N5OS/c1-16-19-21(25-14-18-10-6-7-12-24-18)26-15-27-22(19)30-20(16)23(29)28(2)13-11-17-8-4-3-5-9-17/h3-10,12,15H,11,13-14H2,1-2H3,(H,25,26,27)
• InChIKey: LGFGUYPLSGJXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-(2-phenylethyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-(2-phenylethyl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N,5-dimethyl-N-(2-phenylethyl)-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.491907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9014857
• LogD (pH = 7.4): 3.9056647
• Log P: 3.905718
• Molar Refractivity: 121.5205 cm^3
• Polarizability: 45.453793 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -5.28
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7