7-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 449250
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: n1c(N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)cc2n(c1N)cnn2
• Canonical SMILES: Nc1nc(cc2n1cnn2)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H20N6/c16-15-18-13(5-14-19-17-8-21(14)15)20-6-11-9-1-2-10(4-3-9)12(11)7-20/h5,8-12H,1-4,6-7H2,(H2,16,18)/t9-,10+,11-,12+
• InChIKey: HLQPKXKSLBQJSM-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-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): -0.29944757
• LogD (pH = 7.4): 0.7381893
• Log P: 0.8300359
• Molar Refractivity: 84.4434 cm^3
• Polarizability: 30.036755 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: 1.25
• LOG S: -2.34
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 1