N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase ID: 481526
• Molecular Formular: C14H17N5S2
• Molecular Mass: 319.44828
• Monoisotopic Mass: 319.09253757
• SMILES: c12c(c(nn2C)C)sc(n1)NC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H17N5S2/c1-7-12-13(19(3)18-7)17-14(21-12)16-9-5-4-6-10-11(9)15-8(2)20-10/h9H,4-6H2,1-3H3,(H,16,17)
• InChIKey: KRLNSIGRBHMTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC Traditional name: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• Synonyms: N-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6987927
• LogD (pH = 7.4): 2.7019258
• Log P: 2.701967
• Molar Refractivity: 96.4273 cm^3
• Polarizability: 32.15072 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.96
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2