(1R,2S)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}cyclopentan-1-ol

• ChemBase ID: 636046
• Molecular Formular: C12H16F3N3O
• Molecular Mass: 275.2701496
• Monoisotopic Mass: 275.12454681
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: O[C@@H]1CCC[C@@H]1Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)6-4-8-5-7-16-11(17-8)18-9-2-1-3-10(9)19/h5,7,9-10,19H,1-4,6H2,(H,16,17,18)/t9-,10+/m0/s1
• InChIKey: CSWCUCMVTYDLGP-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}cyclopentan-1-ol
• IUPAC Traditional name: (1R,2S)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}cyclopentan-1-ol
• Synonyms: (1R,2S)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.098434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9338809
• LogD (pH = 7.4): 1.9475566
• Log P: 1.9477341
• Molar Refractivity: 65.2395 cm^3
• Polarizability: 23.63056 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -2.21
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4