ethyl 2-[methyl({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]pyrimidin-2-yl})amino]acetate

• ChemBase ID: 525366
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c1(ncc(CN2CCC(=O)NCC2C)cn1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1CCC(=O)NCC1C)C
• InChI: InChI=1S/C16H25N5O3/c1-4-24-15(23)11-20(3)16-18-8-13(9-19-16)10-21-6-5-14(22)17-7-12(21)2/h8-9,12H,4-7,10-11H2,1-3H3,(H,17,22)
• InChIKey: KFDCZPGWEFZCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[methyl({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]pyrimidin-2-yl})amino]acetate
• IUPAC Traditional name: ethyl 2-[methyl({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]pyrimidin-2-yl})amino]acetate
• Synonyms: ethyl (methyl{5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]pyrimidin-2-yl}amino)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748794
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7535892
• LogD (pH = 7.4): -0.16254526
• Log P: 0.135427
• Molar Refractivity: 91.1946 cm^3
• Polarizability: 34.584064 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.16
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7