2-methyl-N-({3-methyl-7-[2-(pyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 359969
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)CN3CCCC3)CC2)cnc1C
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H27N5O2S/c1-14-18(10-23-21(28)19-13-29-15(2)24-19)17-5-8-26(11-16(17)9-22-14)20(27)12-25-6-3-4-7-25/h9,13H,3-8,10-12H2,1-2H3,(H,23,28)
• InChIKey: KSMLTKZFRPZRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-({3-methyl-7-[2-(pyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-({3-methyl-7-[2-(pyrrolidin-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-{[3-methyl-7-(1-pyrrolidinylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.106902
• LogD (pH = 7.4): -0.25498104
• Log P: 0.35891643
• Molar Refractivity: 113.4509 cm^3
• Polarizability: 42.88854 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.66
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5