4-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 825430
• 分子式: C15H13N5OS2
• 平均质量: 343.42662
• 单一同位素质量: 343.05615206
• SMILES: c12c(ncn(c1=O)Cc1nc3n(c1)ccs3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C15H13N5OS2/c21-14-12-10-1-2-16-5-11(10)23-13(12)17-8-20(14)7-9-6-19-3-4-22-15(19)18-9/h3-4,6,8,16H,1-2,5,7H2
• InChIKey: FRVFZJYHLINYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-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-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4483994
• LogD (pH = 7.4): 0.36523706
• Log P: 1.2514825
• 摩尔折射率: 101.9483 cm^3
• 极化性: 33.06638 Å^3
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.89
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2