4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 724206
• Molecular Formular: C22H20FN5OS
• Molecular Mass: 421.4905032
• Monoisotopic Mass: 421.13725951
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H20FN5OS/c1-14-18-20(25-11-9-15-6-2-3-8-17(15)23)27-13-28-22(18)30-19(14)21(29)26-12-16-7-4-5-10-24-16/h2-8,10,13H,9,11-12H2,1H3,(H,26,29)(H,25,27,28)
• InChIKey: OZVGDOAUYPJQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-(2-pyridinylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.805217
• LogD (pH = 7.4): 3.824493
• Log P: 3.824744
• Molar Refractivity: 116.8402 cm^3
• Polarizability: 43.215042 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.98
• LOG S: -6.66
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7