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

• ChemBase编号: 478337
• 分子式: C17H17N5OS2
• 平均质量: 371.47978
• 单一同位素质量: 371.08745219
• SMILES: c12c(ncn(c1=O)Cc1nc3n(c(c(s3)C)C)c1)sc1c2CCNC1
• Canonical SMILES: Cc1sc2n(c1C)cc(n2)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H17N5OS2/c1-9-10(2)24-17-20-11(7-22(9)17)6-21-8-19-15-14(16(21)23)12-3-4-18-5-13(12)25-15/h7-8,18H,3-6H2,1-2H3
• InChIKey: MPZMKQTUDZEUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-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-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-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): -0.8301117
• LogD (pH = 7.4): 1.2060837
• Log P: 2.0969045
• 摩尔折射率: 112.1543 cm^3
• 极化性: 36.568336 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: 1.3
• LOG S: -3.02
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2