N-[2-(morpholin-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 667079
• Molecular Formular: C13H19F3N4O
• Molecular Mass: 304.3113696
• Monoisotopic Mass: 304.15109591
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCN1CCOCC1
• Canonical SMILES: FC(CCc1ccnc(n1)NCCN1CCOCC1)(F)F
• InChI: InChI=1S/C13H19F3N4O/c14-13(15,16)3-1-11-2-4-17-12(19-11)18-5-6-20-7-9-21-10-8-20/h2,4H,1,3,5-10H2,(H,17,18,19)
• InChIKey: VCFMVSDIQLPZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(2-morpholin-4-ylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.643042
• LogD (pH = 7.4): 1.4380795
• Log P: 1.4680799
• Molar Refractivity: 74.5584 cm^3
• Polarizability: 27.02378 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.387976
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.01
• LOG S: -1.27
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1