1,3-dimethyl-N-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 336005
• Molecular Formular: C12H19N5S
• Molecular Mass: 265.37776
• Monoisotopic Mass: 265.13611663
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CCNCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1CCNCC1)C
• InChI: InChI=1S/C12H19N5S/c1-8-10-11(17(2)16-8)15-12(18-10)14-7-9-3-5-13-6-4-9/h9,13H,3-7H2,1-2H3,(H,14,15)
• InChIKey: SVJBGQDBHPJSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-(piperidin-4-ylmethyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2869327
• LogD (pH = 7.4): -1.8275921
• Log P: 0.9451019
• Molar Refractivity: 85.4672 cm^3
• Polarizability: 28.276499 Å^3
• Polar Surface Area: 54.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -1.53
• Polar Surface Area: 54.77 Å^2
• Rotatable Bonds: 3