methyl 2-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}acetate

• ChemBase编号: 314635
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(nc(cc(n1)C)NCC(=O)OC)N1CCCCC1
• Canonical SMILES: COC(=O)CNc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C13H20N4O2/c1-10-8-11(14-9-12(18)19-2)16-13(15-10)17-6-4-3-5-7-17/h8H,3-7,9H2,1-2H3,(H,14,15,16)
• InChIKey: UFNJBZOOHMBADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}acetate
• IUPAC传统名: methyl 2-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}acetate
• 别名: methyl [(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4319353
• LogD (pH = 7.4): 1.5083457
• Log P: 1.5094147
• 摩尔折射率: 75.1914 cm^3
• 极化性: 27.371346 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.56
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5