6-ethyl-2-(morpholin-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 593077
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: c1(nc(cc(n1)CC)NCc1ncn[nH]1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2ncn[nH]2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C13H19N7O/c1-2-10-7-11(14-8-12-15-9-16-19-12)18-13(17-10)20-3-5-21-6-4-20/h7,9H,2-6,8H2,1H3,(H,14,17,18)(H,15,16,19)
• InChIKey: GJSOGXXQJLVSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-(morpholin-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-2-(morpholin-4-yl)-N-(2H-1,2,4-triazol-3-ylmethyl)pyrimidin-4-amine
• Synonyms: 6-ethyl-2-(4-morpholinyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.355086
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7331664
• LogD (pH = 7.4): 0.54151964
• Log P: 0.6443746
• Molar Refractivity: 82.6982 cm^3
• Polarizability: 29.164284 Å^3
• Polar Surface Area: 91.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.26
• Polar Surface Area: 91.85 Å^2
• Rotatable Bonds: 5