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

• ChemBase ID: 430983
• Molecular Formular: C13H21N5S
• Molecular Mass: 279.40434
• Monoisotopic Mass: 279.1517667
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H21N5S/c1-9-10-11(18(4)16-9)15-12(19-10)14-7-13(2)5-6-17(3)8-13/h5-8H2,1-4H3,(H,14,15)
• InChIKey: OVASUPTXBYUKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.356881
• LogD (pH = 7.4): 0.41033682
• Log P: 1.4174895
• Molar Refractivity: 90.405 cm^3
• Polarizability: 30.114658 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -2.06
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3