5-methyl-5-{1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 626640
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(C(=O)N3CCOCC3)cnc2)CC1)C
• Canonical SMILES: O=C(c1cncc(n1)N1CCC(CC1)C1(C)NC(=O)NC1=O)N1CCOCC1
• InChI: InChI=1S/C18H24N6O4/c1-18(16(26)21-17(27)22-18)12-2-4-23(5-3-12)14-11-19-10-13(20-14)15(25)24-6-8-28-9-7-24/h10-12H,2-9H2,1H3,(H2,21,22,26,27)
• InChIKey: AMLYKKZMUYWXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-{1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.130717
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.80252707
• LogD (pH = 7.4): -0.8033137
• Log P: -0.8025162
• 摩尔折射率: 99.8463 cm^3
• 极化性: 37.53736 Å^3
• 极化表面积: 116.76 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: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -2.18
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 3