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

• ChemBase ID: 852908
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(N2[C@H]3[C@@H]([C@H](C2)c2ccccc2)N2CCC3CC2)nc(n2c(c1)nnc2)N
• Canonical SMILES: Nc1nc(cc2n1cnn2)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H23N7/c21-20-23-16(10-17-24-22-12-27(17)20)26-11-15(13-4-2-1-3-5-13)19-18(26)14-6-8-25(19)9-7-14/h1-5,10,12,14-15,18-19H,6-9,11H2,(H2,21,23)/t15-,18-,19-/m1/s1
• InChIKey: RHDGMJICWLTLIZ-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4009476
• LogD (pH = 7.4): -0.48346424
• Log P: 1.0955474
• Molar Refractivity: 108.3127 cm^3
• Polarizability: 39.224007 Å^3
• Polar Surface Area: 75.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.78
• Polar Surface Area: 75.58 Å^2
• Rotatable Bonds: 2