3-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)propanamide

• ChemBase ID: 590568
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c12c(n(nc1C)C)ncnc2N(CCC(=O)N)C
• Canonical SMILES: NC(=O)CCN(c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C11H16N6O/c1-7-9-10(16(2)5-4-8(12)18)13-6-14-11(9)17(3)15-7/h6H,4-5H2,1-3H3,(H2,12,18)
• InChIKey: WHDYBXKRFLDMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)propanamide
• IUPAC Traditional name: 3-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)propanamide
• Synonyms: N~3~-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~3~-methyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1846696
• LogD (pH = 7.4): -0.42304456
• Log P: -0.39413956
• Molar Refractivity: 79.8458 cm^3
• Polarizability: 25.456356 Å^3
• Polar Surface Area: 89.93 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: -0.71
• LOG S: -1.72
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4