7-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 695484
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: n1c(N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)cc2n(c1N)cnn2
• Canonical SMILES: Nc1nc(cc2n1cnn2)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H18N6/c15-14-17-12(4-13-18-16-7-20(13)14)19-5-10-8-1-2-9(3-8)11(10)6-19/h4,7-11H,1-3,5-6H2,(H2,15,17)/t8-,9+,10-,11+
• InChIKey: LEVOBSAUNQOCRP-DTIDVZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74401623
• LogD (pH = 7.4): 0.29362062
• Log P: 0.38546723
• Molar Refractivity: 79.8424 cm^3
• Polarizability: 28.200636 Å^3
• Polar Surface Area: 72.34 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: 0.68
• LOG S: -1.75
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 1