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

• ChemBase ID: 718290
• Molecular Formular: C12H17N7S
• Molecular Mass: 291.37528
• Monoisotopic Mass: 291.12661458
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H17N7S/c1-4-5-19-7-14-16-9(19)6-13-12-15-11-10(20-12)8(2)17-18(11)3/h7H,4-6H2,1-3H3,(H,13,15)
• InChIKey: GACYYWNELGBHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.785321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6618556
• LogD (pH = 7.4): 0.6624579
• Log P: 0.6624673
• Molar Refractivity: 91.7727 cm^3
• Polarizability: 29.285437 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.64
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5