(furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(prop-2-en-1-yl)amine

• ChemBase ID: 730665
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(ncc(cn1)CN(Cc1occc1)CC=C)c1cc(ccc1)C
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H21N3O/c1-3-9-23(15-19-8-5-10-24-19)14-17-12-21-20(22-13-17)18-7-4-6-16(2)11-18/h3-8,10-13H,1,9,14-15H2,2H3
• InChIKey: JEFMXEMFEVIYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(prop-2-en-1-yl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})prop-2-en-1-ylamine
• Synonyms: N-(2-furylmethyl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0946684
• LogD (pH = 7.4): 4.259072
• Log P: 4.342135
• Molar Refractivity: 107.8835 cm^3
• Polarizability: 37.561623 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.84
• LOG S: -3.8
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7