2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)acetic acid

• ChemBase编号: 236395
• 分子式: C15H11N3O2S
• 平均质量: 297.33174
• 单一同位素质量: 297.05719761
• SMILES: c12n(c(cc(c1C#N)C)SCC(=O)O)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)SCC(=O)O
• InChI: InChI=1S/C15H11N3O2S/c1-9-6-13(21-8-14(19)20)18-12-5-3-2-4-11(12)17-15(18)10(9)7-16/h2-6H,8H2,1H3,(H,19,20)
• InChIKey: RKEPKTZNDJGERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)acetic acid
• IUPAC传统名: ({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)acetic acid
• 别名: [(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)thio]acetic acid

登记号

• MDL号: MFCD05678266
• PubChem SID: 164292305
• PubChem CID: 4987797

理论计算性质

• Acid pKa: 3.128676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40188396
• LogD (pH = 7.4): -0.9470506
• Log P: 1.1545483
• 摩尔折射率: 80.8993 cm^3
• 极化性: 31.63932 Å^3
• 极化表面积: 78.39 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

• 熔点: 260 - 262°C
• 疏水性(logP): 2.848

产品相关信息

• 纯度: 95%