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

• ChemBase ID: 339878
• Molecular Formular: C26H27N5O2S
• Molecular Mass: 473.58988
• Monoisotopic Mass: 473.18854613
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCc1c2c(CN(C(=O)CCc3c(ncs3)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cc2c([nH]1)cccc2)C)CCc1scnc1C
• InChI: InChI=1S/C26H27N5O2S/c1-16-21(13-28-26(33)23-11-18-5-3-4-6-22(18)30-23)20-9-10-31(14-19(20)12-27-16)25(32)8-7-24-17(2)29-15-34-24/h3-6,11-12,15,30H,7-10,13-14H2,1-2H3,(H,28,33)
• InChIKey: ILJUDPXAJSUQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.362209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.943035
• LogD (pH = 7.4): 2.111505
• Log P: 2.1141865
• Molar Refractivity: 133.2287 cm^3
• Polarizability: 51.31476 Å^3
• Polar Surface Area: 90.98 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: 1.75
• LOG S: -6.7
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6