4-(3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one

• ChemBase ID: 549592
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CC(=O)NCC1)c1ccncc1
• Canonical SMILES: O=C1NCCN(C1)CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H22N8O/c1-25-18-14(11-22-25)17(23-16(24-18)13-3-6-19-7-4-13)21-5-2-9-26-10-8-20-15(27)12-26/h3-4,6-7,11H,2,5,8-10,12H2,1H3,(H,20,27)(H,21,23,24)
• InChIKey: XRTDNIIIGDOHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one
• Synonyms: 4-{3-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.260782
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.96325445
• LogD (pH = 7.4): -0.03582791
• Log P: 0.007458489
• Molar Refractivity: 125.3865 cm^3
• Polarizability: 39.36903 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.76
• LOG S: -3.09
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 6