1,3-dimethyl-N-(1H-pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 552220
• Molecular Formular: C10H12N6S
• Molecular Mass: 248.30748
• Monoisotopic Mass: 248.08441541
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n[nH]cc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1n[nH]cc1)C
• InChI: InChI=1S/C10H12N6S/c1-6-8-9(16(2)15-6)13-10(17-8)11-5-7-3-4-12-14-7/h3-4H,5H2,1-2H3,(H,11,13)(H,12,14)
• InChIKey: RFJBSAYSPQXDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-(1H-pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-(1H-pyrazol-3-ylmethyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(1H-pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95031196
• LogD (pH = 7.4): 0.9508645
• Log P: 0.950872
• Molar Refractivity: 78.2706 cm^3
• Polarizability: 24.70611 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: 1.04
• LOG S: -1.9
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3