1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 410256
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC(C(=O)O)(CC2OCCCC2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)(CC2CCCCO2)C(=O)O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H24N6O3/c18-16-20-13-12(10-19-22-13)14(21-16)23-6-4-17(5-7-23,15(24)25)9-11-3-1-2-8-26-11/h10-11H,1-9H2,(H,24,25)(H3,18,19,20,21,22)
• InChIKey: MTXZWTSMQKQGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0466256
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.62727565
• LogD (pH = 7.4): -1.907816
• Log P: -0.48553932
• Molar Refractivity: 98.0545 cm^3
• Polarizability: 36.3783 Å^3
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.48
• LOG S: -1.84
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 4