4-(2,6-dimethylpyridin-3-yl)-N-[3-(1H-imidazol-1-yl)butyl]pyrimidin-2-amine

• ChemBase ID: 859024
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCCC(n1cncc1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCC(n1cncc1)C
• InChI: InChI=1S/C18H22N6/c1-13-4-5-16(15(3)22-13)17-7-9-21-18(23-17)20-8-6-14(2)24-11-10-19-12-24/h4-5,7,9-12,14H,6,8H2,1-3H3,(H,20,21,23)
• InChIKey: HFBFKFDXKVMJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-N-[3-(1H-imidazol-1-yl)butyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-N-[3-(imidazol-1-yl)butyl]pyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-N-[3-(1H-imidazol-1-yl)butyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.699079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64241916
• LogD (pH = 7.4): 1.58633
• Log P: 1.6629049
• Molar Refractivity: 95.8771 cm^3
• Polarizability: 36.96587 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6