(1R,5S)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 701493
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(N2C[C@@H]3N[C@H](C2)CC3)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C17H21N5/c1-11-3-6-15(12(2)19-11)16-7-8-18-17(21-16)22-9-13-4-5-14(10-22)20-13/h3,6-8,13-14,20H,4-5,9-10H2,1-2H3/t13-,14+
• InChIKey: UFNMDUFDYVXQBB-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7738608
• LogD (pH = 7.4): -0.34875074
• Log P: 1.9041122
• Molar Refractivity: 86.524 cm^3
• Polarizability: 34.398495 Å^3
• Polar Surface Area: 53.94 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: 2.44
• LOG S: -2.43
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2