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

• ChemBase ID: 339441
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCc1[nH]c(=O)cc(n1)C)c(nn2C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C19H20N8O/c1-11-10-15(28)23-14(22-11)6-9-21-18-16-12(2)26-27(3)19(16)25-17(24-18)13-4-7-20-8-5-13/h4-5,7-8,10H,6,9H2,1-3H3,(H,21,24,25)(H,22,23,28)
• InChIKey: CTYFTWSQOSDRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247042
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1860374
• LogD (pH = 7.4): 1.1826601
• Log P: 1.188289
• Molar Refractivity: 129.5681 cm^3
• Polarizability: 40.090675 Å^3
• Polar Surface Area: 109.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.01
• LOG S: -3.25
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5