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

• ChemBase编号: 186470
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)CC=C
• Canonical SMILES: C=CCN1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)/C1=O
• InChI: InChI=1S/C18H21N5O3/c1-2-9-22-17(25)14(16(24)21-18(22)26)12-20-23-10-4-3-7-15(23)13-6-5-8-19-11-13/h2,5-6,8,11-12,15,20H,1,3-4,7,9-10H2,(H,21,24,26)/b14-12-
• InChIKey: BLCWKTNERRHLLE-OWBHPGMISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242380
• PubChem CID: 6292669

理论计算性质

• Acid pKa: 8.045034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3041175
• LogD (pH = 7.4): 0.21811312
• Log P: 0.3056457
• 摩尔折射率: 105.9014 cm^3
• 极化性: 36.513565 Å^3
• 极化表面积: 94.64 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

• 分类: Derivatives & analogs of Natural Compounds