5-ethyl-5-[1-(2-methoxypyrimidine-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 750685
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cnc(nc2)OC)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1cnc(nc1)OC
• InChI: InChI=1S/C16H21N5O4/c1-3-16(13(23)19-14(24)20-16)11-4-6-21(7-5-11)12(22)10-8-17-15(25-2)18-9-10/h8-9,11H,3-7H2,1-2H3,(H2,19,20,23,24)
• InChIKey: SRUCHXPQRVXZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(2-methoxypyrimidine-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(2-methoxypyrimidine-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-methoxypyrimidin-5-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.116943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.116906546
• LogD (pH = 7.4): -0.11771893
• Log P: -0.116895854
• 摩尔折射率: 88.313 cm^3
• 极化性: 33.424202 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.37
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 4