N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 322696
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H20N4OS/c1-8-11-12(17(2)16-8)15-13(19-11)14-10-6-4-5-9(10)7-18-3/h9-10H,4-7H2,1-3H3,(H,14,15)/t9-,10-/m1/s1
• InChIKey: DEWVLVQGWBHDFO-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8079054
• LogD (pH = 7.4): 1.8084158
• Log P: 1.8084223
• Molar Refractivity: 87.9587 cm^3
• Polarizability: 29.297691 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.03
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4