2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidin-4-amine

• ChemBase ID: 457102
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: N1(c2nc(ccn2)N)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Nc1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C12H16N4O/c13-11-3-4-14-12(15-11)16-5-7-8(6-16)10-2-1-9(7)17-10/h3-4,7-10H,1-2,5-6H2,(H2,13,14,15)/t7-,8+,9+,10-
• InChIKey: LEYAXENLVOWEKQ-FIRGSJFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-amine
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62716246
• LogD (pH = 7.4): 0.44865033
• Log P: 0.63463145
• Molar Refractivity: 65.6261 cm^3
• Polarizability: 24.074572 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -1.83
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1