(1R,3S,5S)-8-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 738317
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C14H22N4O/c1-9-16-10(4-5-15)6-14(17-9)18-11-2-3-12(18)8-13(19)7-11/h6,11-13,19H,2-5,7-8,15H2,1H3/t11-,12+,13+
• InChIKey: QLCQAMRYTYNRTC-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6281805
• LogD (pH = 7.4): -1.4355977
• Log P: 0.7033621
• Molar Refractivity: 75.3451 cm^3
• Polarizability: 28.625124 Å^3
• Polar Surface Area: 75.27 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: -0.36
• LOG S: 0.2
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3