(3R,4R)-1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(azepan-1-yl)piperidin-3-ol

• ChemBase ID: 442414
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C16H25N7O/c17-16-19-14-11(9-18-21-14)15(20-16)23-8-5-12(13(24)10-23)22-6-3-1-2-4-7-22/h9,12-13,24H,1-8,10H2,(H3,17,18,19,20,21)/t12-,13-/m1/s1
• InChIKey: KVUCIXQXSZTGAM-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(azepan-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(azepan-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(1-azepanyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.5232205
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.083001
• LogD (pH = 7.4): -1.8538326
• Log P: -0.3410007
• Molar Refractivity: 95.3697 cm^3
• Polarizability: 35.421406 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.57
• LOG S: -1.1
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 2