N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 425524
• Molecular Formular: C18H18N4OS2
• Molecular Mass: 370.49172
• Monoisotopic Mass: 370.09220322
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H18N4OS2/c23-17(15-10-12-4-1-2-5-14(12)25-15)21-9-6-13-11-24-18(22-13)16-19-7-3-8-20-16/h3,7-8,10-11H,1-2,4-6,9H2,(H,21,23)
• InChIKey: MRVYFMFPWMFCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9199696
• LogD (pH = 7.4): 3.9199696
• Log P: 3.9199696
• Molar Refractivity: 120.3823 cm^3
• Polarizability: 37.243347 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.67
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5