(1-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}cyclopentyl)methanol

• ChemBase ID: 625518
• Molecular Formular: C11H14F3N3O
• Molecular Mass: 261.2435696
• Monoisotopic Mass: 261.10889674
• SMILES: n1c(C(F)(F)F)nccc1NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)Nc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O/c12-11(13,14)9-15-6-3-8(16-9)17-10(7-18)4-1-2-5-10/h3,6,18H,1-2,4-5,7H2,(H,15,16,17)
• InChIKey: SNDDYEDMZBKYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}cyclopentyl)methanol
• IUPAC Traditional name: (1-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}cyclopentyl)methanol
• Synonyms: (1-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}cyclopentyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1918447
• LogD (pH = 7.4): 2.1918929
• Log P: 2.1918936
• Molar Refractivity: 61.4593 cm^3
• Polarizability: 21.891073 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -2.22
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4