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

• ChemBase ID: 672353
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C21H26N4OS/c1-4-5-13-25(3)21(26)18-15(2)17-19(23-14-24-20(17)27-18)22-12-11-16-9-7-6-8-10-16/h6-10,14H,4-5,11-13H2,1-3H3,(H,22,23,24)
• InChIKey: BAFXWFNIGZSMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6398025
• LogD (pH = 7.4): 4.641325
• Log P: 4.6413445
• Molar Refractivity: 113.4606 cm^3
• Polarizability: 42.208576 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.65
• LOG S: -5.4
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6