N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 500332
• Molecular Formular: C13H16F3N5
• Molecular Mass: 299.2948496
• Monoisotopic Mass: 299.1357802
• SMILES: n1n(cc(c1)CNc1nc(ccn1)CCC(F)(F)F)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H16F3N5/c1-2-21-9-10(8-19-21)7-18-12-17-6-4-11(20-12)3-5-13(14,15)16/h4,6,8-9H,2-3,5,7H2,1H3,(H,17,18,20)
• InChIKey: UJZRHJRFPRVOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.649078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1627812
• LogD (pH = 7.4): 2.176894
• Log P: 2.177077
• Molar Refractivity: 85.7294 cm^3
• Polarizability: 26.321999 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.67
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6