(2E)-N-{[3-methyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 555394
• Molecular Formular: C21H21N5O3S
• Molecular Mass: 423.48814
• Monoisotopic Mass: 423.13651056
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4sccc4)c(nc3)C)CC2)nonc1C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nonc1C
• InChI: InChI=1S/C21H21N5O3S/c1-13-18(11-23-19(27)6-5-16-4-3-9-30-16)17-7-8-26(12-15(17)10-22-13)21(28)20-14(2)24-29-25-20/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,27)/b6-5+
• InChIKey: CUEIQWQYQGECNR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[3-methyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[3-methyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-({3-methyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.59386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1014977
• LogD (pH = 7.4): 1.2696189
• Log P: 1.2722918
• Molar Refractivity: 115.1 cm^3
• Polarizability: 42.030125 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -5.38
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5