N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 723925
• Molecular Formular: C16H16F3N5
• Molecular Mass: 335.3269496
• Monoisotopic Mass: 335.1357802
• SMILES: n1c(n(c2c1cccc2)C)CCCNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: Cn1c(CCCNc2nccc(n2)C(F)(F)F)nc2c1cccc2
• InChI: InChI=1S/C16H16F3N5/c1-24-12-6-3-2-5-11(12)22-14(24)7-4-9-20-15-21-10-8-13(23-15)16(17,18)19/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,20,21,23)
• InChIKey: XOKRORFBUJZHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.448346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7029245
• LogD (pH = 7.4): 3.2805624
• Log P: 3.2982461
• Molar Refractivity: 85.665 cm^3
• Polarizability: 31.806032 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.95
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6