N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 686122
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C16H17N5O2/c1-3-4-13-12(8-17-10-18-13)16(22)21(2)9-11-5-6-14-15(7-11)20-23-19-14/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: VXVLVAOBNRSBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-propylpyrimidine-5-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6986823
• LogD (pH = 7.4): 1.6986982
• Log P: 1.6986984
• Molar Refractivity: 86.1029 cm^3
• Polarizability: 32.745937 Å^3
• Polar Surface Area: 85.01 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: 1.19
• LOG S: -2.49
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5