6-methyl-2-[(2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 858570
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c12nc(nc(c1cnn2C)NCCNc1[nH]c(=O)cc(n1)C)C(C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H22N8O/c1-9(2)13-22-14(11-8-19-24(4)15(11)23-13)17-5-6-18-16-20-10(3)7-12(25)21-16/h7-9H,5-6H2,1-4H3,(H,17,22,23)(H2,18,20,21,25)
• InChIKey: MPATWSDILVKQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[(2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{[2-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]amino}-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-({2-[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}amino)-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101949
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6499755
• LogD (pH = 7.4): 1.6625165
• Log P: 1.6706388
• Molar Refractivity: 109.0123 cm^3
• Polarizability: 35.55667 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.45
• LOG S: -2.08
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 6