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

• ChemBase ID: 747077
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(n(cnc1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cncn1C)CCNC2
• InChI: InChI=1S/C15H19N5O/c1-10-13(12-3-4-16-5-11(12)6-18-10)7-19-15(21)14-8-17-9-20(14)2/h6,8-9,16H,3-5,7H2,1-2H3,(H,19,21)
• InChIKey: KZKHLHZQMLBTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8336208
• LogD (pH = 7.4): -2.189246
• Log P: -0.6908225
• Molar Refractivity: 81.3669 cm^3
• Polarizability: 30.288834 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -0.96
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3