N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 371987
• Molecular Formular: C15H16N6
• Molecular Mass: 280.32774
• Monoisotopic Mass: 280.14364454
• SMILES: n1c(nc(cc1N(Cc1ncc[nH]1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H16N6/c1-11-8-14(21(2)10-13-17-6-7-18-13)20-15(19-11)12-4-3-5-16-9-12/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: KDSDZOBPRJMAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82604223
• LogD (pH = 7.4): 1.89518
• Log P: 1.9301028
• Molar Refractivity: 92.2045 cm^3
• Polarizability: 30.907087 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.45
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4