3-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide

• ChemBase ID: 670146
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c12c(N3CC(CCC(=O)N)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)CCC(=O)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6O/c1-3-5-15-20-16-13(10-19-22(16)2)17(21-15)23-9-4-6-12(11-23)7-8-14(18)24/h10,12H,3-9,11H2,1-2H3,(H2,18,24)
• InChIKey: SORUUZOTYVLCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• IUPAC Traditional name: 3-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• Synonyms: 3-[1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.829603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0946739
• LogD (pH = 7.4): 2.1940148
• Log P: 2.1954417
• Molar Refractivity: 105.8036 cm^3
• Polarizability: 35.75441 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -3.06
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 6