N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 580859
• Molecular Formular: C14H18F3N5
• Molecular Mass: 313.3214296
• Monoisotopic Mass: 313.15143026
• SMILES: n1[nH]c(c(c1C)CCNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1[nH]nc(c1CCNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H18F3N5/c1-9-12(10(2)22-21-9)5-8-19-13-18-7-4-11(20-13)3-6-14(15,16)17/h4,7H,3,5-6,8H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: UPXIESBSHVXNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2967474
• LogD (pH = 7.4): 2.3159368
• Log P: 2.3161857
• Molar Refractivity: 80.261 cm^3
• Polarizability: 27.992685 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.59
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6