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

• ChemBase ID: 593036
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c12nc(nc(c1cnn2C)NCCNc1[nH]c(=O)cc(n1)C)C1CCCC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H24N8O/c1-11-9-14(27)23-18(22-11)20-8-7-19-16-13-10-21-26(2)17(13)25-15(24-16)12-5-3-4-6-12/h9-10,12H,3-8H2,1-2H3,(H,19,24,25)(H2,20,22,23,27)
• InChIKey: MKNBJWPKLAOADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1019335
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.023144
• LogD (pH = 7.4): 2.0326104
• Log P: 2.0406828
• Molar Refractivity: 116.4121 cm^3
• Polarizability: 38.507683 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: 1.07
• LOG S: -2.8
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 6