2,6-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(prop-2-en-1-yl)pyrimidine-4-carboxamide

• ChemBase ID: 500686
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CC=C)nc(nc(c1)C)C
• Canonical SMILES: C=CCN(C(=O)c1cc(C)nc(n1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-4-12-22(13-8-11-17-9-6-5-7-10-17)19(23)18-14-15(2)20-16(3)21-18/h4-11,14H,1,12-13H2,2-3H3/b11-8+
• InChIKey: PGGLZABLBRQCCO-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(prop-2-en-1-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(prop-2-en-1-yl)pyrimidine-4-carboxamide
• Synonyms: N-allyl-2,6-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5554376
• LogD (pH = 7.4): 3.5555375
• Log P: 3.5555387
• Molar Refractivity: 94.5319 cm^3
• Polarizability: 35.15177 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -3.74
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6