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

• ChemBase ID: 492667
• Molecular Formular: C14H23N5S
• Molecular Mass: 293.43092
• Monoisotopic Mass: 293.16741676
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCCN1CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCCCN1CCCC1)C
• InChI: InChI=1S/C14H23N5S/c1-11-12-13(18(2)17-11)16-14(20-12)15-7-3-4-8-19-9-5-6-10-19/h3-10H2,1-2H3,(H,15,16)
• InChIKey: AHCNJZVPUBNJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.5
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.54

JChem

• Molar Refractivity: 95.5629 cm^3
• Polarizability: 31.953697 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.153297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6109086
• LogD (pH = 7.4): -0.6448676
• Log P: 1.8425074