2-(1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase ID: 452087
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O/c1-13-18(15-6-7-21-10-14(15)11-24-13)12-25-20(26)17-5-3-2-4-16(17)19-22-8-9-23-19/h2-5,8-9,11,21H,6-7,10,12H2,1H3,(H,22,23)(H,25,26)
• InChIKey: IABLMZDQXGJATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4047258
• LogD (pH = 7.4): -0.32531095
• Log P: 1.1902705
• Molar Refractivity: 111.6943 cm^3
• Polarizability: 38.78384 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.21
• LOG S: -1.92
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4