N-({3-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase ID: 371317
• Molecular Formular: C23H27N5OS
• Molecular Mass: 421.55838
• Monoisotopic Mass: 421.19363151
• SMILES: c1(c(nc[nH]1)C)CN1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H27N5OS/c1-15-20(11-25-23(29)19-6-4-5-7-22(19)30-3)18-8-9-28(12-17(18)10-24-15)13-21-16(2)26-14-27-21/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: XFBGLSHYUZYNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-({3-methyl-7-[(5-methyl-3H-imidazol-4-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• Synonyms: N-({3-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5571163
• LogD (pH = 7.4): 1.6309615
• Log P: 1.9526098
• Molar Refractivity: 123.7279 cm^3
• Polarizability: 46.59997 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -4.8
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5