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

• ChemBase编号: 200402
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: C1(=CNN2C(c3cnccc3)CCCC2)C(=O)NC(=S)NC1=O
• Canonical SMILES: S=C1NC(=O)C(=CNN2CCCCC2c2cccnc2)C(=O)N1
• InChI: InChI=1S/C15H17N5O2S/c21-13-11(14(22)19-15(23)18-13)9-17-20-7-2-1-5-12(20)10-4-3-6-16-8-10/h3-4,6,8-9,12,17H,1-2,5,7H2,(H2,18,19,21,22,23)
• InChIKey: MPNFDVMQSWTRSX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256312
• PubChem CID: 5776651

理论计算性质

• Acid pKa: 7.405923
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23497032
• LogD (pH = 7.4): -0.052765023
• Log P: 0.2405894
• 摩尔折射率: 99.8329 cm^3
• 极化性: 34.57639 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 3
• 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