5-ethyl-5-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 568285
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cnc(nc2)COC)CC1)CC
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)C1(CC)NC(=O)NC1=O
• InChI: InChI=1S/C17H25N5O3/c1-3-17(15(23)20-16(24)21-17)13-4-6-22(7-5-13)10-12-8-18-14(11-25-2)19-9-12/h8-9,13H,3-7,10-11H2,1-2H3,(H2,20,21,23,24)
• InChIKey: RSMKWEDHRQMBPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.156373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8868738
• LogD (pH = 7.4): -0.2146407
• Log P: 0.18849936
• 摩尔折射率: 92.6525 cm^3
• 极化性: 35.700558 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.66
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6