N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 639867
• Molecular Formular: C14H19F3N6
• Molecular Mass: 328.3360696
• Monoisotopic Mass: 328.1623293
• SMILES: c1(n(cnn1)C(C)C)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CC(c1nncn1C(C)C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N6/c1-9(2)23-8-19-22-12(23)10(3)20-13-18-7-5-11(21-13)4-6-14(15,16)17/h5,7-10H,4,6H2,1-3H3,(H,18,20,21)
• InChIKey: HZHRXYMQKRNPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9399036
• LogD (pH = 7.4): 1.9523156
• Log P: 1.952477
• Molar Refractivity: 83.1334 cm^3
• Polarizability: 29.150593 Å^3
• Polar Surface Area: 68.52 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: 1.79
• LOG S: -3.12
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6