N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 511547
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3OS/c1-12-16(15-6-7-20-9-14(15)10-21-12)11-22-19(23)18-8-13-4-2-3-5-17(13)24-18/h8,10,20H,2-7,9,11H2,1H3,(H,22,23)
• InChIKey: DPGYPYXANGGTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24729742
• LogD (pH = 7.4): 1.2849452
• Log P: 2.7815454
• Molar Refractivity: 97.9481 cm^3
• Polarizability: 36.840717 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -2.64
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3