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

• ChemBase编号: 463525
• 分子式: C17H19N3OS2
• 平均质量: 345.48226
• 单一同位素质量: 345.09695424
• SMILES: c12c(ncn(c1=O)Cc1nc(sc1)C(C)C)sc1c2CCCC1
• Canonical SMILES: CC(c1scc(n1)Cn1cnc2c(c1=O)c1CCCCc1s2)C
• InChI: InChI=1S/C17H19N3OS2/c1-10(2)15-19-11(8-22-15)7-20-9-18-16-14(17(20)21)12-5-3-4-6-13(12)23-16/h8-10H,3-7H2,1-2H3
• InChIKey: BFVYTQRVHHXCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.304972
• LogD (pH = 7.4): 4.310799
• Log P: 4.310874
• 摩尔折射率: 94.423 cm^3
• 极化性: 34.83192 Å^3
• 极化表面积: 45.56 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.64
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3