(2S)-4-methyl-2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}pentanamide

• ChemBase ID: 368600
• Molecular Formular: C11H15F3N4O
• Molecular Mass: 276.2582096
• Monoisotopic Mass: 276.11979578
• SMILES: n1c(C(F)(F)F)nccc1N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)Nc1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N4O/c1-6(2)5-7(9(15)19)17-8-3-4-16-10(18-8)11(12,13)14/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/t7-/m0/s1
• InChIKey: PPWDNYIBPCNNEL-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}pentanamide
• Synonyms: N~2~-[2-(trifluoromethyl)pyrimidin-4-yl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.795309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2805154
• LogD (pH = 7.4): 2.2805605
• Log P: 2.2805612
• Molar Refractivity: 64.9385 cm^3
• Polarizability: 23.225578 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.82
• LOG S: -1.86
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6