1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 542237
• Molecular Formular: C21H22N8
• Molecular Mass: 386.45298
• Monoisotopic Mass: 386.19674274
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2c(c(n1)C)CCCC2)c1ccncc1
• Canonical SMILES: Cc1nc(CNc2nc(nc3c2cnn3C)c2ccncc2)nc2c1CCCC2
• InChI: InChI=1S/C21H22N8/c1-13-15-5-3-4-6-17(15)26-18(25-13)12-23-20-16-11-24-29(2)21(16)28-19(27-20)14-7-9-22-10-8-14/h7-11H,3-6,12H2,1-2H3,(H,23,27,28)
• InChIKey: DMXYTRMCHGTAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575684
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9078243
• LogD (pH = 7.4): 2.9099114
• Log P: 2.909938
• Molar Refractivity: 134.105 cm^3
• Polarizability: 42.358425 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -4.42
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4