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

• ChemBase编号: 525366
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]pyrimidin-2-yl})amino]acetate
• IUPAC传统名: ethyl 2-[methyl({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]pyrimidin-2-yl})amino]acetate
• 别名: ethyl (methyl{5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]pyrimidin-2-yl}amino)acetate

理论计算性质

JChem

• Acid pKa: 13.748794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7535892
• LogD (pH = 7.4): -0.16254526
• Log P: 0.135427
• 摩尔折射率: 91.1946 cm^3
• 极化性: 34.584064 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.16
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7