N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 680327
• Molecular Formular: C17H13N5O2S
• Molecular Mass: 351.38242
• Monoisotopic Mass: 351.07899568
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H13N5O2S/c1-21(10-11-5-6-13-14(8-11)20-25-19-13)16(23)12-9-18-15-4-2-3-7-22(15)17(12)24/h2-9H,10H2,1H3
• InChIKey: AJQKYUGFABLTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6338208
• LogD (pH = 7.4): 1.633821
• Log P: 1.633821
• Molar Refractivity: 95.714 cm^3
• Polarizability: 36.023663 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -2.36
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 3