N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 341921
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1(c(cnc1)CNC(=O)c1cnc(nc1)c1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C18H20N6O/c1-13(2)11-24-12-20-9-16(24)10-23-18(25)15-7-21-17(22-8-15)14-3-5-19-6-4-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,25)
• InChIKey: AHJZIQVVVXFXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4808867
• LogD (pH = 7.4): 1.0168253
• Log P: 1.0527143
• Molar Refractivity: 106.0374 cm^3
• Polarizability: 36.289318 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.31
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6