N-(pyridin-2-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxamide

• ChemBase ID: 567361
• Molecular Formular: C18H21F3N6O
• Molecular Mass: 394.3941496
• Monoisotopic Mass: 394.17289398
• SMILES: c1(N2CC(C(=O)NCc3ncccc3)NCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C(C1NCCN(C1)c1nccc(n1)CCC(F)(F)F)NCc1ccccn1
• InChI: InChI=1S/C18H21F3N6O/c19-18(20,21)6-4-13-5-8-24-17(26-13)27-10-9-23-15(12-27)16(28)25-11-14-3-1-2-7-22-14/h1-3,5,7-8,15,23H,4,6,9-12H2,(H,25,28)
• InChIKey: OVSPARBOMFPPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxamide
• Synonyms: N-(2-pyridinylmethyl)-4-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.427194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2986608
• LogD (pH = 7.4): 1.2301611
• Log P: 1.4622189
• Molar Refractivity: 96.9373 cm^3
• Polarizability: 36.18844 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -1.48
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7