3-amino-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-thiol

• ChemBase编号: 231499
• 分子式: C11H13N3S2
• 平均质量: 251.37102
• 单一同位素质量: 251.05508943
• SMILES: c12c(c(nc(n1)S)N)c1c(s2)CC(CC1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(N)nc(n1)S
• InChI: InChI=1S/C11H13N3S2/c1-5-2-3-6-7(4-5)16-10-8(6)9(12)13-11(15)14-10/h5H,2-4H2,1H3,(H3,12,13,14,15)
• InChIKey: XYQNAGGEYUXJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-5-thiol
• IUPAC传统名: 3-amino-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-5-thiol
• 别名: 4-Amino-7-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-2-thiol

登记号

• MDL号: MFCD02631165
• PubChem SID: 164287409
• PubChem CID: 2910396

理论计算性质

• Acid pKa: 9.687813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7014794
• LogD (pH = 7.4): 3.7002988
• Log P: 3.7024598
• 摩尔折射率: 70.9536 cm^3
• 极化性: 26.580267 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.993

产品相关信息

• 纯度: 95%