4-[2-(1H-imidazol-4-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 379579
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c12c(ncn(c1=O)CCc1nc[nH]c1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2c[nH]cn2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C14H15N5OS/c20-14-12-10-1-3-15-6-11(10)21-13(12)18-8-19(14)4-2-9-5-16-7-17-9/h5,7-8,15H,1-4,6H2,(H,16,17)
• InChIKey: YYZNEMALAMDCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-4-yl)ethyl]-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-(1H-imidazol-4-yl)ethyl]-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-(1H-imidazol-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.101637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8515878
• LogD (pH = 7.4): -0.38820386
• Log P: 0.5500203
• 摩尔折射率: 82.1481 cm^3
• 极化性: 30.038797 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3