N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 404434
• Molecular Formular: C18H22ClN5S
• Molecular Mass: 375.91878
• Monoisotopic Mass: 375.12844441
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H22ClN5S/c1-12-16-17(23(2)22-12)21-18(25-16)20-11-15(24-9-3-4-10-24)13-5-7-14(19)8-6-13/h5-8,15H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: RVDKSAGBELDJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3142805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2284509
• LogD (pH = 7.4): 2.9873269
• Log P: 3.6534698
• Molar Refractivity: 115.1405 cm^3
• Polarizability: 39.72783 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: 4.13
• LOG S: -4.46
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5