N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 836983
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n1(c2cc(C(=O)N(Cc3cnc(nc3)NC)C)ccc2)cnnc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C16H17N7O/c1-17-16-18-7-12(8-19-16)9-22(2)15(24)13-4-3-5-14(6-13)23-10-20-21-11-23/h3-8,10-11H,9H2,1-2H3,(H,17,18,19)
• InChIKey: AXKUGEWJGMGJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555765
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.024682833
• LogD (pH = 7.4): 0.026455337
• Log P: 0.02647798
• Molar Refractivity: 104.5111 cm^3
• Polarizability: 33.841766 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.29
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5