N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 395460
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1cc2c(nsn2)cc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C16H15N7S/c1-10-12(9-23(2)20-10)13-5-6-17-16(19-13)18-8-11-3-4-14-15(7-11)22-24-21-14/h3-7,9H,8H2,1-2H3,(H,17,18,19)
• InChIKey: GQAVCPIFCKTVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.518021
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.659432
• LogD (pH = 7.4): 2.661679
• Log P: 2.6617076
• Molar Refractivity: 106.2162 cm^3
• Polarizability: 36.86093 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.71
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4