methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetate

• ChemBase ID: 562370
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(ncc(cn1)CNCC(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)CNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C15H17N3O2/c1-11-4-3-5-13(6-11)15-17-8-12(9-18-15)7-16-10-14(19)20-2/h3-6,8-9,16H,7,10H2,1-2H3
• InChIKey: RILKNPVRYDPSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetate
• IUPAC Traditional name: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetate
• Synonyms: methyl ({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8530426
• LogD (pH = 7.4): 2.0291789
• Log P: 2.0319576
• Molar Refractivity: 87.2763 cm^3
• Polarizability: 30.23166 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -1.55
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6