1,3-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 577415
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C13H18N6S/c1-5-9(11-14-6-7(2)15-11)16-13-17-12-10(20-13)8(3)18-19(12)4/h6,9H,5H2,1-4H3,(H,14,15)(H,16,17)
• InChIKey: KHPGKHLFASAPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.230677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1614149
• LogD (pH = 7.4): 1.7261292
• Log P: 1.7425693
• Molar Refractivity: 90.9966 cm^3
• Polarizability: 30.139402 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.08
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4