N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 616947
• Molecular Formular: C19H20FN7
• Molecular Mass: 365.4074032
• Monoisotopic Mass: 365.1764219
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H20FN7/c1-11-18(12(2)27(3)26-11)15-6-8-21-19(25-15)22-9-7-17-23-14-5-4-13(20)10-16(14)24-17/h4-6,8,10H,7,9H2,1-3H3,(H,23,24)(H,21,22,25)
• InChIKey: JHYCGXTWSAITPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0318165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7821087
• LogD (pH = 7.4): 2.43387
• Log P: 2.4567792
• Molar Refractivity: 114.0368 cm^3
• Polarizability: 39.88883 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.88
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 9