(1R,2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}cyclopentan-1-ol

• ChemBase ID: 759706
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: O[C@@H]1CCC[C@@H]1Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C16H20N4O/c1-10-6-7-12(11(2)18-10)13-8-9-17-16(19-13)20-14-4-3-5-15(14)21/h6-9,14-15,21H,3-5H2,1-2H3,(H,17,19,20)/t14-,15+/m0/s1
• InChIKey: KQTOWCNQRVYMGM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}cyclopentan-1-ol
• IUPAC Traditional name: (1R,2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}cyclopentan-1-ol
• Synonyms: (1R,2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.969472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0692927
• LogD (pH = 7.4): 1.5478247
• Log P: 1.5592414
• Molar Refractivity: 82.4271 cm^3
• Polarizability: 32.36274 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: 1.53
• LOG S: -2.58
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3