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

• ChemBase编号: 186812
• 分子式: C21H20BrN5O3
• 平均质量: 470.3192
• 单一同位素质量: 469.07495153
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O
• InChI: InChI=1S/C21H20BrN5O3/c22-15-6-8-16(9-7-15)27-20(29)17(19(28)25-21(27)30)13-24-26-11-2-1-5-18(26)14-4-3-10-23-12-14/h3-4,6-10,12-13,18,24H,1-2,5,11H2,(H,25,28,30)/b17-13-
• InChIKey: BBHOMUNUAXFZEW-LGMDPLHJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242722
• PubChem CID: 16396668

理论计算性质

• Acid pKa: 7.2800484
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9937391
• LogD (pH = 7.4): 1.6424454
• Log P: 2.001107
• 摩尔折射率: 124.1391 cm^3
• 极化性: 43.607555 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4
• 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