N-[(1-benzylpiperidin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 697281
• Molecular Formular: C19H25N5S
• Molecular Mass: 355.5003
• Monoisotopic Mass: 355.18306683
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1CCCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C19H25N5S/c1-14-17-18(23(2)22-14)21-19(25-17)20-11-16-9-6-10-24(13-16)12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,20,21)
• InChIKey: NNCHGWAUDZCICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[(1-benzylpiperidin-3-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[(1-benzylpiperidin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19883089
• LogD (pH = 7.4): 1.9459347
• Log P: 3.0941796
• Molar Refractivity: 115.2757 cm^3
• Polarizability: 39.70204 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -3.71
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5