3,4-dimethyl-2-[(pyridin-4-ylmethyl)amino]-1,3-thiazol-3-ium iodide

• ChemBase编号: 84046
• 分子式: C11H14IN3S
• 平均质量: 347.21843
• 单一同位素质量: 346.99531646
• SMILES: [n+]1(c(scc1C)NCc1ccncc1)C.[I-]
• Canonical SMILES: C[n+]1c(NCc2ccncc2)scc1C.[I-]
• InChI: InChI=1S/C11H13N3S.HI/c1-9-8-15-11(14(9)2)13-7-10-3-5-12-6-4-10;/h3-6,8H,7H2,1-2H3;1H
• InChIKey: DQNIWYUWVCRLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-2-[(pyridin-4-ylmethyl)amino]-1,3-thiazol-3-ium iodide
• IUPAC传统名: 3,4-dimethyl-2-[(pyridin-4-ylmethyl)amino]-1,3-thiazol-3-ium iodide
• 别名: 3,4-dimethyl-2-[(pyridin-4-ylmethyl)amino]-1,3-thiazol-3-ium iodide

登记号

• MDL号: MFCD01935622
• PubChem SID: 162071162
• PubChem CID: 2781364

理论计算性质

• Acid pKa: 16.604689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.1804945
• LogD (pH = 7.4): -3.072464
• Log P: -3.0708435
• 摩尔折射率: 74.0658 cm^3
• 极化性: 23.540722 Å^3
• 极化表面积: 28.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true