(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase ID: 720021
• Molecular Formular: C18H16N6S
• Molecular Mass: 348.42484
• Monoisotopic Mass: 348.11571554
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H16N6S/c1-24(11-13-5-6-15-17(8-13)23-25-22-15)12-14-9-20-18(21-10-14)16-4-2-3-7-19-16/h2-10H,11-12H2,1H3
• InChIKey: CRMVZBDBEPUNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)methyl[(2-pyridin-2-ylpyrimidin-5-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4248809
• LogD (pH = 7.4): 3.0306013
• Log P: 3.3413093
• Molar Refractivity: 109.2422 cm^3
• Polarizability: 39.040565 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -2.98
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 5