N,2,6-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-4-carboxamide

• ChemBase ID: 484528
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)c1nc(nc(c1)C)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(Cc1[nH]c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C17H19N5O/c1-10-5-6-13-14(7-10)21-16(20-13)9-22(4)17(23)15-8-11(2)18-12(3)19-15/h5-8H,9H2,1-4H3,(H,20,21)
• InChIKey: XRLSAEYMPOPPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,6-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-4-carboxamide
• IUPAC Traditional name: N,2,6-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-4-carboxamide
• Synonyms: N,2,6-trimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.83659
• LogD (pH = 7.4): 2.104999
• Log P: 2.109928
• Molar Refractivity: 88.3293 cm^3
• Polarizability: 34.259468 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -2.87
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3