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

• ChemBase ID: 512191
• Molecular Formular: C21H21N5O2S
• Molecular Mass: 407.48874
• Monoisotopic Mass: 407.14159594
• SMILES: N1(C(=O)c2c[nH]nc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C21H21N5O2S/c1-14-19(12-23-20(27)5-4-17-3-2-8-29-17)18-6-7-26(13-16(18)9-22-14)21(28)15-10-24-25-11-15/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,27)(H,24,25)/b5-4+
• InChIKey: XVEBUBUEKFCHCK-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.963267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2995803
• LogD (pH = 7.4): 1.4665601
• Log P: 1.47041
• Molar Refractivity: 114.1973 cm^3
• Polarizability: 41.904278 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -5.6
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5