N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 351855
• Molecular Formular: C15H19N7S
• Molecular Mass: 329.42326
• Monoisotopic Mass: 329.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C15H19N7S/c1-10-12-13(21(2)20-10)19-15(23-12)18-11-5-3-8-22(9-11)14-16-6-4-7-17-14/h4,6-7,11H,3,5,8-9H2,1-2H3,(H,18,19)
• InChIKey: QUSUDGJISXWTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: 1,3-dimethyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9686656
• LogD (pH = 7.4): 1.971314
• Log P: 1.9713479
• Molar Refractivity: 102.8319 cm^3
• Polarizability: 33.874947 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.79
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3