N-ethyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 445927
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CC)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)Cn1cncn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-2-24(10-6-9-15-7-4-3-5-8-15)19(27)16-11-21-17(23-18(16)26)12-25-14-20-13-22-25/h3-9,11,13-14H,2,10,12H2,1H3,(H,21,23,26)/b9-6+
• InChIKey: YWUNVCVACQXWQI-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768786
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8544095
• LogD (pH = 7.4): 2.854442
• Log P: 2.8546252
• Molar Refractivity: 115.7691 cm^3
• Polarizability: 37.918285 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -2.4
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 7