4-[1-(thiophen-2-yl)butyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 672129
• 分子式: C17H19N3OS2
• 平均质量: 345.48226
• 单一同位素质量: 345.09695424
• SMILES: c12c(ncn(c1=O)C(c1sccc1)CCC)sc1c2CCNC1
• Canonical SMILES: CCCC(n1cnc2c(c1=O)c1CCNCc1s2)c1cccs1
• InChI: InChI=1S/C17H19N3OS2/c1-2-4-12(13-5-3-8-22-13)20-10-19-16-15(17(20)21)11-6-7-18-9-14(11)23-16/h3,5,8,10,12,18H,2,4,6-7,9H2,1H3
• InChIKey: RTAKEJVZQFGKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(thiophen-2-yl)butyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(thiophen-2-yl)butyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(2-thienyl)butyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0354983
• LogD (pH = 7.4): 2.7621505
• Log P: 3.646553
• 摩尔折射率: 95.4498 cm^3
• 极化性: 35.532288 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.89
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4