ethyl 6-methyl-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylate

• ChemBase ID: 550993
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(N2CCC(=O)NCC2C)nc(C(=O)OCC)cc(n1)C
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)N1CCC(=O)NCC1C
• InChI: InChI=1S/C14H20N4O3/c1-4-21-13(20)11-7-9(2)16-14(17-11)18-6-5-12(19)15-8-10(18)3/h7,10H,4-6,8H2,1-3H3,(H,15,19)
• InChIKey: AOMACEAKMCJEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-methyl-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
• Synonyms: ethyl 6-methyl-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8904222
• LogD (pH = 7.4): 0.8908447
• Log P: 0.8908503
• Molar Refractivity: 78.043 cm^3
• Polarizability: 29.311075 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -2.9
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4