1,3-dimethyl-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 759905
• Molecular Formular: C15H16N6S
• Molecular Mass: 312.39274
• Monoisotopic Mass: 312.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: Cc1[nH]c2c(n1)ccc(c2)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H16N6S/c1-8-13-14(21(3)20-8)19-15(22-13)16-7-10-4-5-11-12(6-10)18-9(2)17-11/h4-6H,7H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: PTGVNKHDHPVVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.595588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1953323
• LogD (pH = 7.4): 1.9419607
• Log P: 1.974539
• Molar Refractivity: 98.4566 cm^3
• Polarizability: 33.927837 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -4.54
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3