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

• ChemBase ID: 419758
• Molecular Formular: C16H19F3N6
• Molecular Mass: 352.3574696
• Monoisotopic Mass: 352.1623293
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: FC(CCc1ccnc(n1)NC1CCN(CC1)c1cnccn1)(F)F
• InChI: InChI=1S/C16H19F3N6/c17-16(18,19)5-1-12-2-6-22-15(23-12)24-13-3-9-25(10-4-13)14-11-20-7-8-21-14/h2,6-8,11,13H,1,3-5,9-10H2,(H,22,23,24)
• InChIKey: TYQWDHKXRVVKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279769
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7301949
• LogD (pH = 7.4): 1.7447854
• Log P: 1.7449749
• Molar Refractivity: 89.4141 cm^3
• Polarizability: 31.872066 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5