6-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 666528
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCN(c3ncccn3)CCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H18N6O3/c25-15-16(26)22-14-11-12(3-4-13(14)21-15)17(27)23-7-2-8-24(10-9-23)18-19-5-1-6-20-18/h1,3-6,11H,2,7-10H2,(H,21,25)(H,22,26)
• InChIKey: HZJVZDZUTWOLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.029744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48087877
• LogD (pH = 7.4): 0.4820797
• Log P: 0.48307404
• 摩尔折射率: 101.8313 cm^3
• 极化性: 36.01637 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.0
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 2