(1S,6R)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 589902
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c12n(ncc1CN1C[C@H]3N[C@@H](CC1)CC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H23N5/c1-11-7-12(2)21-16(18-11)13(8-17-21)9-20-6-5-14-3-4-15(10-20)19-14/h7-8,14-15,19H,3-6,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: FXMIRDSNSYQLDD-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: 3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.557188
• LogD (pH = 7.4): -2.1133754
• Log P: 0.97466385
• Molar Refractivity: 94.5597 cm^3
• Polarizability: 32.237926 Å^3
• Polar Surface Area: 45.46 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: 2.01
• LOG S: -1.99
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2