(1S,4S)-2-({1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 735697
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: n1n(cc(n1)CN1[C@@H]2C[C@@H](C1)CC2)C1CCN(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)n1nnc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H27N7/c1-14-20-7-4-19(21-14)24-8-5-17(6-9-24)26-13-16(22-23-26)12-25-11-15-2-3-18(25)10-15/h4,7,13,15,17-18H,2-3,5-6,8-12H2,1H3/t15-,18-/m0/s1
• InChIKey: CICYHUYOZNAYNL-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-({1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-({1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-({1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.94593686
• LogD (pH = 7.4): 1.5114127
• Log P: 1.9109886
• Molar Refractivity: 113.4429 cm^3
• Polarizability: 38.325027 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -1.81
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4