[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase ID: 838386
• Molecular Formular: C21H21FN4
• Molecular Mass: 348.4166432
• Monoisotopic Mass: 348.17502491
• SMILES: n1c(ncc(c1C)C(NC/C=C/c1ccc(F)cc1)C)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H21FN4/c1-15(24-11-3-4-17-5-7-19(22)8-6-17)20-14-25-21(26-16(20)2)18-9-12-23-13-10-18/h3-10,12-15,24H,11H2,1-2H3/b4-3+
• InChIKey: KTYOEJWBEOEIDU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC Traditional name: [(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• Synonyms: (2E)-3-(4-fluorophenyl)-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.032117
• LogD (pH = 7.4): 2.7497554
• Log P: 3.8797941
• Molar Refractivity: 113.3824 cm^3
• Polarizability: 39.500454 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.87
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6