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

• ChemBase ID: 420815
• Molecular Formular: C25H23N5O2S
• Molecular Mass: 457.54742
• Monoisotopic Mass: 457.157246
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1nc2n(c1)cccc2)/C=C/c1cccs1
• InChI: InChI=1S/C25H23N5O2S/c1-17-21(14-27-24(31)8-7-19-5-4-12-33-19)20-9-11-30(15-18(20)13-26-17)25(32)22-16-29-10-3-2-6-23(29)28-22/h2-8,10,12-13,16H,9,11,14-15H2,1H3,(H,27,31)/b8-7+
• InChIKey: PTRNVGLGAJPVOK-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.025791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1631062
• LogD (pH = 7.4): 2.3356504
• Log P: 2.3383799
• Molar Refractivity: 130.0163 cm^3
• Polarizability: 48.037804 Å^3
• Polar Surface Area: 79.6 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: 2.51
• LOG S: -6.82
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5