(3S)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine

• ChemBase ID: 577345
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1CNCCC1)C
• Canonical SMILES: Cc1cc(N[C@H]2CCCNC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H21N5/c1-9-7-13(17-12-5-4-6-15-8-12)19-14(16-9)10(2)11(3)18-19/h7,12,15,17H,4-6,8H2,1-3H3/t12-/m0/s1
• InChIKey: UJUYGCGJPBZFAL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• IUPAC Traditional name: (3S)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• Synonyms: 2,3,5-trimethyl-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.090305
• LogD (pH = 7.4): -1.0488076
• Log P: 1.0923645
• Molar Refractivity: 87.3805 cm^3
• Polarizability: 28.81132 Å^3
• Polar Surface Area: 54.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -1.85
• Polar Surface Area: 54.25 Å^2
• Rotatable Bonds: 2