N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 693175
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C14H21N7OS/c1-9-11-13(20(3)19-9)17-14(23-11)16-10(2)12-18-15-8-21(12)6-5-7-22-4/h8,10H,5-7H2,1-4H3,(H,16,17)
• InChIKey: MMIPZDBTUQIFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.266313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36429772
• LogD (pH = 7.4): 0.36487237
• Log P: 0.3648854
• Molar Refractivity: 102.9029 cm^3
• Polarizability: 33.67687 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.55
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 7