1-{4-[({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase ID: 822002
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: n1n(c2c(c1C)c(ncn2)NCC1CCN(C(=O)C(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)CNc1ncnc2c1c(C)nn2C)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-11(2)17(24)23-7-5-13(6-8-23)9-18-15-14-12(3)21-22(4)16(14)20-10-19-15/h10-11,13H,5-9H2,1-4H3,(H,18,19,20)
• InChIKey: VYICNVXGUIGJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{4-[({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one
• Synonyms: N-[(1-isobutyryl-4-piperidinyl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.983599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14887396
• LogD (pH = 7.4): 0.98419297
• Log P: 1.0203646
• Molar Refractivity: 106.7465 cm^3
• Polarizability: 35.753807 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.09
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4