5-{1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 421782
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1c(nc(cc1N1CCC(C2(C(=O)NC(=O)N2)C)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C19H28N6O3/c1-3-14-12-15(21-17(20-14)25-8-10-28-11-9-25)24-6-4-13(5-7-24)19(2)16(26)22-18(27)23-19/h12-13H,3-11H2,1-2H3,(H2,22,23,26,27)
• InChIKey: KVAGNSSKKGTWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.152697
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.0037744467
• LogD (pH = 7.4): 1.3302319
• Log P: 1.6442114
• 摩尔折射率: 105.9176 cm^3
• 极化性: 39.360336 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.34
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4