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

• ChemBase ID: 620547
• Molecular Formular: C16H16F3N3O
• Molecular Mass: 323.3129496
• Monoisotopic Mass: 323.12454681
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)Nc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nccc(n1)CCC(F)(F)F)cccc2
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)7-5-11-6-8-20-15(21-11)22-14-12-4-2-1-3-10(12)9-13(14)23/h1-4,6,8,13-14,23H,5,7,9H2,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: HURWGUJXCXXPAX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.330256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.849238
• LogD (pH = 7.4): 2.8615694
• Log P: 2.8617296
• Molar Refractivity: 81.0197 cm^3
• Polarizability: 29.3328 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: 2.29
• LOG S: -3.51
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4