2-{[5-({[(2-ethoxyphenyl)methyl](ethyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid

• ChemBase ID: 618501
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(ncc(CN(Cc2c(OCC)cccc2)CC)cn1)NCC(=O)O
• Canonical SMILES: CCOc1ccccc1CN(Cc1cnc(nc1)NCC(=O)O)CC
• InChI: InChI=1S/C18H24N4O3/c1-3-22(13-15-7-5-6-8-16(15)25-4-2)12-14-9-19-18(20-10-14)21-11-17(23)24/h5-10H,3-4,11-13H2,1-2H3,(H,23,24)(H,19,20,21)
• InChIKey: KIZWKKUSLYUZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-({[(2-ethoxyphenyl)methyl](ethyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid
• IUPAC Traditional name: {[5-({[(2-ethoxyphenyl)methyl](ethyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid
• Synonyms: [(5-{[(2-ethoxybenzyl)(ethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.944014
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.82746047
• LogD (pH = 7.4): -1.0643227
• Log P: -0.82642585
• Molar Refractivity: 98.0624 cm^3
• Polarizability: 36.721508 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.54
• LOG S: -5.95
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 10