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

• ChemBase编号: 337583
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(ncn(c1=O)CCCn1c(ncc1)CC)sc1c2CCNC1
• Canonical SMILES: CCc1nccn1CCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H21N5OS/c1-2-14-19-6-9-21(14)7-3-8-22-11-20-16-15(17(22)23)12-4-5-18-10-13(12)24-16/h6,9,11,18H,2-5,7-8,10H2,1H3
• InChIKey: YMRFGNDAZZWGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-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-[3-(2-ethylimidazol-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-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): -2.1912367
• LogD (pH = 7.4): 0.33168018
• Log P: 1.4160198
• 摩尔折射率: 96.277 cm^3
• 极化性: 35.463497 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5