2-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]pyrimidin-5-yl}acetic acid

• ChemBase ID: 787571
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: c12c(nsn1)ccc(c2)CN(c1c(CC(=O)O)cncn1)C
• Canonical SMILES: OC(=O)Cc1cncnc1N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C14H13N5O2S/c1-19(14-10(5-13(20)21)6-15-8-16-14)7-9-2-3-11-12(4-9)18-22-17-11/h2-4,6,8H,5,7H2,1H3,(H,20,21)
• InChIKey: HZENKICKGAIVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]pyrimidin-5-yl}acetic acid
• Synonyms: {4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]pyrimidin-5-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6332138
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.50804293
• LogD (pH = 7.4): -0.95881516
• Log P: 0.94308335
• Molar Refractivity: 83.867 cm^3
• Polarizability: 31.63812 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -2.69
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 5