methyl 2-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}acetate

• ChemBase编号: 326918
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(nc(cc(n1)C)NCC(=O)OC)N1CCOCC1
• Canonical SMILES: COC(=O)CNc1cc(C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C12H18N4O3/c1-9-7-10(13-8-11(17)18-2)15-12(14-9)16-3-5-19-6-4-16/h7H,3-6,8H2,1-2H3,(H,13,14,15)
• InChIKey: UFYFLJCQOKPXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}acetate
• IUPAC传统名: methyl 2-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}acetate
• 别名: methyl [(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3704012
• LogD (pH = 7.4): 0.4395888
• Log P: 0.44054806
• 摩尔折射率: 72.1239 cm^3
• 极化性: 26.272608 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.26
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5