[(2-tert-butylpyrimidin-5-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase ID: 688764
• Molecular Formular: C18H22FN5
• Molecular Mass: 327.3991832
• Monoisotopic Mass: 327.18592395
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1cnc(nc1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)ccc(c2)F)Cc1cnc(nc1)C(C)(C)C
• InChI: InChI=1S/C18H22FN5/c1-18(2,3)17-20-8-12(9-21-17)10-24(4)11-16-22-14-6-5-13(19)7-15(14)23-16/h5-9H,10-11H2,1-4H3,(H,22,23)
• InChIKey: HZUQRFYYNNICJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-tert-butylpyrimidin-5-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC Traditional name: [(2-tert-butylpyrimidin-5-yl)methyl][(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• Synonyms: 1-(2-tert-butylpyrimidin-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0802765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8048956
• LogD (pH = 7.4): 3.5976665
• Log P: 3.6279309
• Molar Refractivity: 92.6583 cm^3
• Polarizability: 36.432568 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -2.87
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5