methyl[(2E)-3-phenylprop-2-en-1-yl][1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 714522
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: n1c(C(N(C/C=C/c2ccccc2)C)C)ccnc1
• Canonical SMILES: CC(c1ccncn1)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C16H19N3/c1-14(16-10-11-17-13-18-16)19(2)12-6-9-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3/b9-6+
• InChIKey: ACBYZBNJZOVCIO-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2E)-3-phenylprop-2-en-1-yl][1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: methyl[(2E)-3-phenylprop-2-en-1-yl][1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: (2E)-N-methyl-3-phenyl-N-(1-pyrimidin-4-ylethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4630234
• LogD (pH = 7.4): 2.8292239
• Log P: 2.9757571
• Molar Refractivity: 80.1679 cm^3
• Polarizability: 30.588371 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -2.06
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5