(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase ID: 317422
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1c(nccc1CN(C/C=C/c1ccccc1)CCOC)C(C)C
• Canonical SMILES: COCCN(Cc1ccnc(n1)C(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-17(2)20-21-12-11-19(22-20)16-23(14-15-24-3)13-7-10-18-8-5-4-6-9-18/h4-12,17H,13-16H2,1-3H3/b10-7+
• InChIKey: YKPOREOPEXQVRB-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC Traditional name: [(2-isopropylpyrimidin-4-yl)methyl](2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• Synonyms: (2E)-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-(2-methoxyethyl)-3-phenylprop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0740178
• LogD (pH = 7.4): 4.090201
• Log P: 4.1456604
• Molar Refractivity: 100.5433 cm^3
• Polarizability: 38.54958 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -3.49
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 9