5-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thiophene-2-carboxamide

• ChemBase ID: 529876
• Molecular Formular: C17H15ClN4OS
• Molecular Mass: 358.8452
• Monoisotopic Mass: 358.0655098
• SMILES: c1(sc(cc1)Cl)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: Clc1ccc(s1)C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C17H15ClN4OS/c1-10-13(9-20-16(21-10)12-5-7-19-8-6-12)11(2)22-17(23)14-3-4-15(18)24-14/h3-9,11H,1-2H3,(H,22,23)
• InChIKey: JWTKTRGAGNQBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thiophene-2-carboxamide
• Synonyms: 5-chloro-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.988658
• LogD (pH = 7.4): 2.9913476
• Log P: 2.9913821
• Molar Refractivity: 104.4291 cm^3
• Polarizability: 36.405945 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -5.74
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4