4-[(2-methyl-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: 789694
• 分子式: C14H14N4OS2
• 平均质量: 318.41716
• 单一同位素质量: 318.06090309
• SMILES: c12c(ncn(c1=O)Cc1nc(sc1)C)sc1c2CCNC1
• Canonical SMILES: Cc1scc(n1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C14H14N4OS2/c1-8-17-9(6-20-8)5-18-7-16-13-12(14(18)19)10-2-3-15-4-11(10)21-13/h6-7,15H,2-5H2,1H3
• InChIKey: KBDZAOASIQWLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-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-methyl-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-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4076982
• LogD (pH = 7.4): 0.3281974
• Log P: 1.213335
• 摩尔折射率: 84.143 cm^3
• 极化性: 30.94628 Å^3
• 极化表面积: 57.59 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: 0.38
• LOG S: -1.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2