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

• ChemBase ID: 513133
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c2c(C(=O)NCc3c4c(cnc3C)CNCC4)cccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-14-19(16-7-8-22-11-15(16)12-24-14)13-25-21(27)18-6-4-3-5-17(18)20-23-9-10-26(20)2/h3-6,9-10,12,22H,7-8,11,13H2,1-2H3,(H,25,27)
• InChIKey: PTMKXXWNILVVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.149485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1076071
• LogD (pH = 7.4): -0.096695706
• Log P: 1.4139466
• Molar Refractivity: 116.591 cm^3
• Polarizability: 40.545666 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -1.7
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4