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

• ChemBase ID: 356453
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: N1(C(=O)/C=C/C(C)C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C24H29N3O2S/c1-16(2)9-10-23(28)27-12-11-19-18(15-27)13-25-17(3)21(19)14-26-24(29)20-7-5-6-8-22(20)30-4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,26,29)/b10-9+
• InChIKey: RSNMFLIUISRKRJ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.225849
• LogD (pH = 7.4): 3.3939726
• Log P: 3.3966455
• Molar Refractivity: 125.4335 cm^3
• Polarizability: 47.15346 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -6.96
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4