N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 680111
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]c(=O)[nH]1)CCc1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-24(10-7-14-6-2-3-8-19-14)16-13(5-4-9-20-16)11-21-17(25)15-12-22-18(26)23-15/h2-6,8-9,12H,7,10-11H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: QEOKNYFBQJWEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130311
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2538706
• LogD (pH = 7.4): 0.6732551
• Log P: 0.71107215
• Molar Refractivity: 98.1995 cm^3
• Polarizability: 36.5232 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.47
• LOG S: -1.73
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 7