N,1,6-trimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 494468
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c12c(nc(nc1N(Cc1nc3c(s1)CCCC3)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(Cc2nc3c(s2)CCCC3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6S/c1-10-18-15(11-8-17-22(3)16(11)19-10)21(2)9-14-20-12-6-4-5-7-13(12)23-14/h8H,4-7,9H2,1-3H3
• InChIKey: PYLFXYZLIFEVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,6-trimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1,6-trimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1,6-trimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9804611
• LogD (pH = 7.4): 3.1225855
• Log P: 3.1247354
• Molar Refractivity: 103.417 cm^3
• Polarizability: 34.392826 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -4.87
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3