4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-imidazole-5-carboxamide

• ChemBase ID: 324598
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(nc[nH]1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH]cnc1C)CCc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-14-17(24-13-23-14)19(26)22-12-15-6-5-10-21-18(15)25(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: LNNLTGPTNZRXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-3H-imidazole-4-carboxamide
• Synonyms: 4-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.95782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08498756
• LogD (pH = 7.4): 0.98247236
• Log P: 1.0150509
• Molar Refractivity: 101.2876 cm^3
• Polarizability: 37.568226 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -1.96
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7