(1S,4S)-2-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 735863
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(c2cn(nc2)C)c(cn1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H19N5/c1-10-6-16-15(20-8-11-3-4-13(20)5-11)18-14(10)12-7-17-19(2)9-12/h6-7,9,11,13H,3-5,8H2,1-2H3/t11-,13-/m0/s1
• InChIKey: XEXYFMVDQUZNLK-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.611529
• LogD (pH = 7.4): 2.6124835
• Log P: 2.6124957
• Molar Refractivity: 90.3579 cm^3
• Polarizability: 30.562572 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.0
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2