2-ethyl-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

• ChemBase ID: 645798
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-4-19-21-13-18(14-22-19)20(24)23(15-16(2)3)12-8-11-17-9-6-5-7-10-17/h5-11,13-14,16H,4,12,15H2,1-3H3/b11-8+
• InChIKey: ZAXJTIBPRJDQCT-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-isobutyl-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -4.47
• Polar Surface Area: 46.09 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.109701
• LogD (pH = 7.4): 4.1097136
• Log P: 4.1097136
• Molar Refractivity: 99.5208 cm^3
• Polarizability: 37.30935 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7