N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 314043
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H14N6OS/c1-2-15-14-17-7-10(8-18-14)13(21)16-6-9-3-4-11-12(5-9)20-22-19-11/h3-5,7-8H,2,6H2,1H3,(H,16,21)(H,15,17,18)
• InChIKey: SCSANCZDRYDQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.652591
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5004364
• LogD (pH = 7.4): 1.5005248
• Log P: 1.5005261
• Molar Refractivity: 86.6808 cm^3
• Polarizability: 32.114994 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.55
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5