5-ethyl-5-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 829155
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H22N6O3/c1-3-18(15(26)21-17(27)22-18)12-5-9-23(10-6-12)14(25)13-11(2)20-16-19-7-4-8-24(13)16/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H2,21,22,26,27)
• InChIKey: LDSLBTVVUHIIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.167278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82916486
• LogD (pH = 7.4): -0.8298139
• Log P: -0.82907987
• 摩尔折射率: 98.4401 cm^3
• 极化性: 36.492188 Å^3
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.21
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 3