2-({5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid

• ChemBase编号: 17421
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c12c3c(sc1nc(nc2NCC(=O)O)C)CCCC3
• Canonical SMILES: OC(=O)CNc1nc(C)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C13H15N3O2S/c1-7-15-12(14-6-10(17)18)11-8-4-2-3-5-9(8)19-13(11)16-7/h2-6H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: SCFBRDZXXMMWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid
• IUPAC传统名: ({5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid
• 别名: (2-Methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno-[2,3-d]pyrimidin-4-ylamino)-acetic acid

登记号

• MDL号: MFCD06255215
• PubChem SID: 160980728
• PubChem CID: 4736995

理论计算性质

• Acid pKa: 3.907458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.795416
• LogD (pH = 7.4): 0.18816482
• Log P: 2.0145156
• 摩尔折射率: 74.6516 cm^3
• 极化性: 27.670855 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false