N-(pyridin-3-ylmethyl)-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11-tetraen-11-amine

• ChemBase编号: 118173
• 分子式: C14H11N3O2S
• 平均质量: 285.32104
• 单一同位素质量: 285.05719761
• SMILES: c1(nc2c(s1)cc1c(c2)OCO1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1sc2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C14H11N3O2S/c1-2-9(6-15-3-1)7-16-14-17-10-4-11-12(19-8-18-11)5-13(10)20-14/h1-6H,7-8H2,(H,16,17)
• InChIKey: LJVYBCACWWGZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• 别名: N-(pyridin-3-ylmethyl)[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine

登记号

• MDL号: MFCD16653381
• PubChem SID: 162089883
• PubChem CID: 33679922

理论计算性质

• Acid pKa: 14.605211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3159547
• LogD (pH = 7.4): 2.3993664
• Log P: 2.4005342
• 摩尔折射率: 75.0184 cm^3
• 极化性: 29.741444 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.265

产品相关信息

• 纯度: 95+%