N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 702495
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1n(ccn1)C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1nccn1C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N5O4/c1-25(12-19-22-7-8-26(19)2)11-15-4-5-16(21(28)24-15)20(27)23-10-14-3-6-17-18(9-14)30-13-29-17/h3-9H,10-13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: JSGFXWRPCSJJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166612
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.54843163
• LogD (pH = 7.4): 0.10821899
• Log P: 0.13529992
• Molar Refractivity: 112.0987 cm^3
• Polarizability: 42.13906 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.3
• LOG S: -3.24
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 7