4-(5-cyanopyridin-2-yl)-N-methyl-1,4-diazepane-1-carbothioamide

• ChemBase编号: 101997
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: C(=S)(N1CCN(c2ncc(C#N)cc2)CCC1)NC
• Canonical SMILES: CNC(=S)N1CCCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C13H17N5S/c1-15-13(19)18-6-2-5-17(7-8-18)12-4-3-11(9-14)10-16-12/h3-4,10H,2,5-8H2,1H3,(H,15,19)
• InChIKey: GKJXCQHGIYRYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyanopyridin-2-yl)-N-methyl-1,4-diazepane-1-carbothioamide
• IUPAC传统名: 4-(5-cyanopyridin-2-yl)-N-methyl-1,4-diazepane-1-carbothioamide
• 别名: 4-(5-cyanopyridin-2-yl)-N-methyl-1,4-diazepane-1-carbothioamide

登记号

• CAS号: 519056-55-4
• MDL号: MFCD01567288
• PubChem SID: 162088274
• PubChem CID: 2747244

理论计算性质

• Acid pKa: 14.350552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.22769
• LogD (pH = 7.4): 1.2281365
• Log P: 1.2281448
• 摩尔折射率: 81.1158 cm^3
• 极化性: 30.270126 Å^3
• 极化表面积: 55.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%