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

• ChemBase编号: 199561
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)Cc1occc1
• Canonical SMILES: O=C1NC(=O)N(C(=O)/C/1=C\NN1CCCCC1c1cccnc1)Cc1ccco1
• InChI: InChI=1S/C20H21N5O4/c26-18-16(19(27)24(20(28)23-18)13-15-6-4-10-29-15)12-22-25-9-2-1-7-17(25)14-5-3-8-21-11-14/h3-6,8,10-12,17,22H,1-2,7,9,13H2,(H,23,26,28)/b16-12-
• InChIKey: DYBVBFWXWUSFAQ-VBKFSLOCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255471
• PubChem CID: 16399426

理论计算性质

• Acid pKa: 8.040361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35757422
• LogD (pH = 7.4): 0.27072853
• Log P: 0.35911563
• 摩尔折射率: 113.7422 cm^3
• 极化性: 39.56236 Å^3
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds