5-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 576699
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H23N3OS/c1-13-5-6-16-14(10-13)11-17(23-16)18(22)21-9-3-8-20-15-4-2-7-19-12-15/h2,4,7,11-13,20H,3,5-6,8-10H2,1H3,(H,21,22)
• InChIKey: QAWIGSJKEJXQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[3-(pyridin-3-ylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: 5-methyl-N-[3-(3-pyridinylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.639744
• LogD (pH = 7.4): 2.9425538
• Log P: 2.9489427
• Molar Refractivity: 95.8832 cm^3
• Polarizability: 35.506836 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.62
• LOG S: -3.84
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6