(5Z)-1-(2,5-dimethoxyphenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 186613
• 分子式: C23H25N5O5
• 平均质量: 451.4751
• 单一同位素质量: 451.18556893
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O)OC
• InChI: InChI=1S/C23H25N5O5/c1-32-16-8-9-20(33-2)19(12-16)28-22(30)17(21(29)26-23(28)31)14-25-27-11-4-3-7-18(27)15-6-5-10-24-13-15/h5-6,8-10,12-14,18,25H,3-4,7,11H2,1-2H3,(H,26,29,31)/b17-14-
• InChIKey: JSLJZPVWYNPLOV-VKAVYKQESA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-1-(2,5-dimethoxyphenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: (5Z)-1-(2,5-dimethoxyphenyl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164242523
• PubChem CID: 5874296

理论计算性质

• Acid pKa: 7.520894
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9126438
• LogD (pH = 7.4): 0.6759638
• Log P: 0.9170118
• 摩尔折射率: 129.4427 cm^3
• 极化性: 45.863987 Å^3
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E (1:1)
• 分类: Derivatives & analogs of Natural Compounds