N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 753768
• Molecular Formular: C15H13ClF3N5
• Molecular Mass: 355.7454296
• Monoisotopic Mass: 355.08115778
• SMILES: n1c(C(F)(F)F)nccc1N(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H13ClF3N5/c1-24(13-4-6-20-14(23-13)15(17,18)19)7-5-12-21-10-3-2-9(16)8-11(10)22-12/h2-4,6,8H,5,7H2,1H3,(H,21,22)
• InChIKey: MTHQBSKTIYRJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.331563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9510658
• LogD (pH = 7.4): 4.4105654
• Log P: 4.4218907
• Molar Refractivity: 85.4533 cm^3
• Polarizability: 32.01021 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: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -4.5
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5