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

• ChemBase ID: 750175
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nccc(n1)c1cccnc1)cccc2
• InChI: InChI=1S/C18H16N4O/c23-16-10-12-4-1-2-6-14(12)17(16)22-18-20-9-7-15(21-18)13-5-3-8-19-11-13/h1-9,11,16-17,23H,10H2,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: RPVVWEANGJELTL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.184722
• LogD (pH = 7.4): 2.2101622
• Log P: 2.2104967
• Molar Refractivity: 89.0243 cm^3
• Polarizability: 34.675602 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -2.89
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3