N-({7-[(2,5-dimethoxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase ID: 649515
• Molecular Formular: C27H31N3O3S
• Molecular Mass: 477.61834
• Monoisotopic Mass: 477.20861287
• SMILES: c1(c2c(CN(Cc3c(ccc(c3)OC)OC)CC2)cnc1C)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C)OC
• InChI: InChI=1S/C27H31N3O3S/c1-18-24(15-29-27(31)23-7-5-6-8-26(23)34-4)22-11-12-30(17-20(22)14-28-18)16-19-13-21(32-2)9-10-25(19)33-3/h5-10,13-14H,11-12,15-17H2,1-4H3,(H,29,31)
• InChIKey: ZEKNXZCISBVNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2,5-dimethoxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-({7-[(2,5-dimethoxyphenyl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• Synonyms: N-{[7-(2,5-dimethoxybenzyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2441907
• LogD (pH = 7.4): 3.5757914
• Log P: 3.704366
• Molar Refractivity: 139.2305 cm^3
• Polarizability: 53.054745 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -5.14
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5