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

• ChemBase ID: 554128
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-13-18(17-8-9-22-10-16(17)11-23-13)12-24-21(27)19-14(2)25-20(26-19)15-6-4-3-5-7-15/h3-7,11,22H,8-10,12H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: APECOGVCMJJHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.620604
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2594519
• LogD (pH = 7.4): 0.27898276
• Log P: 1.4791205
• Molar Refractivity: 116.472 cm^3
• Polarizability: 40.55329 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: 2.16
• LOG S: -2.38
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4