1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 318362
• Molecular Formular: C16H25N5OS
• Molecular Mass: 335.4676
• Monoisotopic Mass: 335.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)(O)CN1CCCC1)C
• InChI: InChI=1S/C16H25N5OS/c1-12-13-14(19(2)18-12)17-15(23-13)21-9-5-16(22,6-10-21)11-20-7-3-4-8-20/h22H,3-11H2,1-2H3
• InChIKey: BZGAUYFZWJLGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3040109
• LogD (pH = 7.4): -1.2900163
• Log P: 1.142279
• Molar Refractivity: 103.9016 cm^3
• Polarizability: 35.543552 Å^3
• Polar Surface Area: 57.42 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: 1.57
• LOG S: -1.98
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 3