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

• ChemBase ID: 486257
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c12c(c(nn2C)C)sc(n1)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H20N4OS/c1-10-15-16(21(2)20-10)19-17(23-15)18-14(11-4-5-11)12-6-8-13(22-3)9-7-12/h6-9,11,14H,4-5H2,1-3H3,(H,18,19)
• InChIKey: ROSXEOUVDFQKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.247399
• LogD (pH = 7.4): 3.2478826
• Log P: 3.2478893
• Molar Refractivity: 103.1808 cm^3
• Polarizability: 35.169804 Å^3
• Polar Surface Area: 51.97 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: 3.57
• LOG S: -4.64
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5