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

• ChemBase ID: 525863
• Molecular Formular: C12H14F3N5
• Molecular Mass: 285.2682696
• Monoisotopic Mass: 285.12013013
• SMILES: n1[nH]c(cc1CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1[nH]nc(c1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H14F3N5/c1-8-6-10(20-19-8)7-17-11-16-5-3-9(18-11)2-4-12(13,14)15/h3,5-6H,2,4,7H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: HHYQYEWNSKBGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.89573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9637308
• LogD (pH = 7.4): 1.9774482
• Log P: 1.9776262
• Molar Refractivity: 70.3923 cm^3
• Polarizability: 24.5185 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -2.64
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5