N,1,3-trimethyl-N-(3-methylbutan-2-yl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 740425
• Molecular Formular: C12H20N4S
• Molecular Mass: 252.379
• Monoisotopic Mass: 252.14086766
• SMILES: c12nc(sc1c(nn2C)C)N(C(C(C)C)C)C
• Canonical SMILES: CC(C(N(c1sc2c(n1)n(nc2C)C)C)C)C
• InChI: InChI=1S/C12H20N4S/c1-7(2)9(4)15(5)12-13-11-10(17-12)8(3)14-16(11)6/h7,9H,1-6H3
• InChIKey: VVBGPJDRKCZHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-(3-methylbutan-2-yl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N,1,3-trimethyl-N-(3-methylbutan-2-yl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-(1,2-dimethylpropyl)-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1367917
• LogD (pH = 7.4): 3.1368856
• Log P: 3.1368868
• Molar Refractivity: 82.8906 cm^3
• Polarizability: 27.472082 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.89
• LOG S: -3.51
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3