ethyl 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-oxopiperidine-3-carboxylate

• ChemBase编号: 444648
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(nc(nc(c1C)CC)N)N1CC(C(=O)OCC)C(=O)CC1
• Canonical SMILES: CCOC(=O)C1CN(CCC1=O)c1nc(N)nc(c1C)CC
• InChI: InChI=1S/C15H22N4O3/c1-4-11-9(3)13(18-15(16)17-11)19-7-6-12(20)10(8-19)14(21)22-5-2/h10H,4-8H2,1-3H3,(H2,16,17,18)
• InChIKey: MHHBCOFEIQLTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-oxopiperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-oxopiperidine-3-carboxylate
• 别名: ethyl 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-oxopiperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.318689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6128618
• LogD (pH = 7.4): 1.856469
• Log P: 2.1677685
• 摩尔折射率: 84.6552 cm^3
• 极化性: 31.082518 Å^3
• 极化表面积: 98.41 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: 1.25
• LOG S: -2.21
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 5