N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 627999
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(c(nc(n1)COC)NC1c3c(cc(cc3)OC)CCC1)cnn2C
• Canonical SMILES: COCc1nc(NC2CCCc3c2ccc(c3)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O2/c1-24-19-15(10-20-24)18(22-17(23-19)11-25-2)21-16-6-4-5-12-9-13(26-3)7-8-14(12)16/h7-10,16H,4-6,11H2,1-3H3,(H,21,22,23)
• InChIKey: UIJVMAJOBKXEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.545584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7618973
• LogD (pH = 7.4): 2.7628856
• Log P: 2.7628982
• Molar Refractivity: 112.7487 cm^3
• Polarizability: 38.133377 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.15
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 5