N4-(2,1,3-benzothiadiazol-5-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 452950
• Molecular Formular: C13H14N6S
• Molecular Mass: 286.35546
• Monoisotopic Mass: 286.10006548
• SMILES: n1c(cc(nc1N)C)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C13H14N6S/c1-8-5-12(16-13(14)15-8)19(2)7-9-3-4-10-11(6-9)18-20-17-10/h3-6H,7H2,1-2H3,(H2,14,15,16)
• InChIKey: YERWHZQLBVHJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2,1,3-benzothiadiazol-5-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(2,1,3-benzothiadiazol-5-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-(2,1,3-benzothiadiazol-5-ylmethyl)-N~4~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.020842
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7612102
• LogD (pH = 7.4): 1.9022331
• Log P: 2.6015692
• Molar Refractivity: 81.7973 cm^3
• Polarizability: 30.315977 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -2.46
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 3