2-{[5-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)pyrimidin-2-yl]amino}acetic acid

• ChemBase ID: 388998
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(ncc(cn1)CN(C/C=C/c1ccccc1)CC)NCC(=O)O
• Canonical SMILES: CCN(Cc1cnc(nc1)NCC(=O)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-2-22(10-6-9-15-7-4-3-5-8-15)14-16-11-19-18(20-12-16)21-13-17(23)24/h3-9,11-12H,2,10,13-14H2,1H3,(H,23,24)(H,19,20,21)/b9-6+
• InChIKey: BTNLKJJKUPPVAY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)pyrimidin-2-yl]amino}acetic acid
• IUPAC Traditional name: {[5-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)pyrimidin-2-yl]amino}acetic acid
• Synonyms: {[5-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)pyrimidin-2-yl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.940733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41905075
• LogD (pH = 7.4): -0.5069994
• Log P: -0.42030624
• Molar Refractivity: 97.1692 cm^3
• Polarizability: 35.869316 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -4.02
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 9