2,6-dimethoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 726819
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: n1c(nc(cc1NCc1n(ccn1)C)OC)OC
• Canonical SMILES: COc1cc(NCc2nccn2C)nc(n1)OC
• InChI: InChI=1S/C11H15N5O2/c1-16-5-4-12-9(16)7-13-8-6-10(17-2)15-11(14-8)18-3/h4-6H,7H2,1-3H3,(H,13,14,15)
• InChIKey: FYEPOJYMFISYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 2,6-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 2,6-dimethoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.880118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41485932
• LogD (pH = 7.4): 0.9596365
• Log P: 0.97771776
• Molar Refractivity: 68.2066 cm^3
• Polarizability: 24.787712 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -2.46
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 5