N-{[7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 374810
• Molecular Formular: C25H23N5O4S
• Molecular Mass: 489.54622
• Monoisotopic Mass: 489.14707524
• SMILES: c12nc(CC(=O)N3Cc4c(c(CNC(=O)c5cc6c(OCO6)cc5)c(nc4)C)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C25H23N5O4S/c1-15-20(11-27-24(32)16-2-3-21-22(8-16)34-14-33-21)19-4-5-29(12-17(19)10-26-15)23(31)9-18-13-30-6-7-35-25(30)28-18/h2-3,6-8,10,13H,4-5,9,11-12,14H2,1H3,(H,27,32)
• InChIKey: YSCIYWKIJMVKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[7-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524452
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3729861
• LogD (pH = 7.4): 1.5544947
• Log P: 1.5573412
• Molar Refractivity: 140.775 cm^3
• Polarizability: 48.912926 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -5.49
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 5