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

• ChemBase ID: 637529
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3OS/c1-12-16(14-6-7-20-8-13(14)9-21-12)10-22-19(23)17-11-24-18-5-3-2-4-15(17)18/h9,11,20H,2-8,10H2,1H3,(H,22,23)
• InChIKey: PMRDFGUOMBFWHM-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-3-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-3-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37973723
• LogD (pH = 7.4): 1.1525053
• Log P: 2.649106
• Molar Refractivity: 98.164 cm^3
• Polarizability: 36.834797 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: 2.56
• LOG S: -2.58
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3