1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N,N-dimethylazepan-4-amine

• ChemBase ID: 508018
• Molecular Formular: C14H23N5S
• Molecular Mass: 293.43092
• Monoisotopic Mass: 293.16741676
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C14H23N5S/c1-10-12-13(18(4)16-10)15-14(20-12)19-8-5-6-11(7-9-19)17(2)3/h11H,5-9H2,1-4H3
• InChIKey: RCOUZBKFGLEPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4292189
• LogD (pH = 7.4): -0.43625262
• Log P: 2.0201776
• Molar Refractivity: 94.8233 cm^3
• Polarizability: 31.954056 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.5
• LOG S: -1.61
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2