2-{[5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid

• ChemBase ID: 759765
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(ncc(cn1)CN(CCOc1cc(cc(c1)C)C)C)NCC(=O)O
• Canonical SMILES: CN(Cc1cnc(nc1)NCC(=O)O)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-6-14(2)8-16(7-13)25-5-4-22(3)12-15-9-19-18(20-10-15)21-11-17(23)24/h6-10H,4-5,11-12H2,1-3H3,(H,23,24)(H,19,20,21)
• InChIKey: BHBXOHRERMLPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid
• IUPAC Traditional name: {[5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid
• Synonyms: [(5-{[[2-(3,5-dimethylphenoxy)ethyl](methyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9425626
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.4390502
• LogD (pH = 7.4): -0.55147547
• Log P: -0.4400174
• Molar Refractivity: 98.124 cm^3
• Polarizability: 36.574474 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.57
• LOG S: -4.27
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 9