ethyl 2-{methyl[5-({[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)pyrimidin-2-yl]amino}acetate

• ChemBase ID: 705107
• Molecular Formular: C14H21N7O2
• Molecular Mass: 319.36224
• Monoisotopic Mass: 319.17567295
• SMILES: c1(ncc(cn1)CNC(c1ncn[nH]1)C)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CNC(c1ncn[nH]1)C)C
• InChI: InChI=1S/C14H21N7O2/c1-4-23-12(22)8-21(3)14-16-6-11(7-17-14)5-15-10(2)13-18-9-19-20-13/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,18,19,20)
• InChIKey: XLTNURCHUVBFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{methyl[5-({[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)pyrimidin-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{methyl[5-({[1-(2H-1,2,4-triazol-3-yl)ethyl]amino}methyl)pyrimidin-2-yl]amino}acetate
• Synonyms: ethyl {methyl[5-({[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)pyrimidin-2-yl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.239609
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6234033
• LogD (pH = 7.4): 0.25692055
• Log P: 0.23076205
• Molar Refractivity: 87.2422 cm^3
• Polarizability: 32.269547 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.68
• LOG S: -1.25
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 9