(1R,2S)-1-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 477743
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(nc(C2CCCC2)ccn1)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nccc(n1)C1CCCC1)cccc2
• InChI: InChI=1S/C18H21N3O/c22-16-11-13-7-3-4-8-14(13)17(16)21-18-19-10-9-15(20-18)12-5-1-2-6-12/h3-4,7-10,12,16-17,22H,1-2,5-6,11H2,(H,19,20,21)/t16-,17+/m0/s1
• InChIKey: OWJFDZLNPFJLEP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1841602
• LogD (pH = 7.4): 3.1952531
• Log P: 3.1953971
• Molar Refractivity: 87.6097 cm^3
• Polarizability: 33.0041 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -4.1
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3