N-[1-(pyrazin-2-yl)propan-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 653643
• Molecular Formular: C14H16F3N5
• Molecular Mass: 311.3055496
• Monoisotopic Mass: 311.1357802
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3N5/c1-10(8-12-9-18-6-7-19-12)21-13-20-5-3-11(22-13)2-4-14(15,16)17/h3,5-7,9-10H,2,4,8H2,1H3,(H,20,21,22)
• InChIKey: AAFZJOAXSGGNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)propan-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(pyrazin-2-yl)propan-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(1-methyl-2-pyrazin-2-ylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6774478
• LogD (pH = 7.4): 1.6919357
• Log P: 1.6921238
• Molar Refractivity: 76.3596 cm^3
• Polarizability: 27.702017 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.57
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6