4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-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: 711091
• 分子式: C17H14N6OS2
• 平均质量: 382.46266
• 单一同位素质量: 382.0670511
• SMILES: c12c(ncn(c1=O)Cc1nc(sc1)c1nccnc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H14N6OS2/c24-17-14-11-1-2-18-6-13(11)26-16(14)21-9-23(17)7-10-8-25-15(22-10)12-5-19-3-4-20-12/h3-5,8-9,18H,1-2,6-7H2
• InChIKey: MTQRIOXBIGRHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-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-(pyrazin-2-yl)-1,3-thiazol-4-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-pyrazin-2-yl-1,3-thiazol-4-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5459888
• LogD (pH = 7.4): 0.18052943
• Log P: 1.065546
• 摩尔折射率: 110.1181 cm^3
• 极化性: 37.674274 Å^3
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.13
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3