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

• ChemBase ID: 405454
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1cccs1)C)OC
• InChI: InChI=1S/C26H29N3O4S/c1-17-23(15-28-25(30)13-21-5-4-10-34-21)22-8-9-29(16-19(22)14-27-17)26(31)12-18-11-20(32-2)6-7-24(18)33-3/h4-7,10-11,14H,8-9,12-13,15-16H2,1-3H3,(H,28,30)
• InChIKey: PSAPPIGVLSMUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• Synonyms: N-({7-[(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1351194
• LogD (pH = 7.4): 2.303283
• Log P: 2.3059566
• Molar Refractivity: 131.7934 cm^3
• Polarizability: 50.493126 Å^3
• Polar Surface Area: 80.76 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: 3.56
• LOG S: -5.33
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6