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

• ChemBase ID: 517793
• Molecular Formular: C14H18F3N5
• Molecular Mass: 313.3214296
• Monoisotopic Mass: 313.15143026
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N5/c1-9(7-12-8-10(2)21-22-12)19-13-18-6-4-11(20-13)3-5-14(15,16)17/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: QQKPPJCJYTYFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2066412
• LogD (pH = 7.4): 2.2242708
• Log P: 2.224499
• Molar Refractivity: 79.518 cm^3
• Polarizability: 28.06346 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: 2.35
• LOG S: -3.49
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6