11-(4-ethylpiperazin-1-yl)-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 755125
• 分子式: C21H32N4OS
• 平均质量: 388.56998
• 单一同位素质量: 388.22968266
• SMILES: c12c(ncn(c2=O)CCC(C)C)sc2c1CCC(N1CCN(CC1)CC)C2
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCC(C)C
• InChI: InChI=1S/C21H32N4OS/c1-4-23-9-11-24(12-10-23)16-5-6-17-18(13-16)27-20-19(17)21(26)25(14-22-20)8-7-15(2)3/h14-16H,4-13H2,1-3H3
• InChIKey: ZGKCUQDZWWJNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-ethylpiperazin-1-yl)-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-(4-ethylpiperazin-1-yl)-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(4-ethyl-1-piperazinyl)-3-(3-methylbutyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7547653
• LogD (pH = 7.4): 2.5105295
• Log P: 3.6164231
• 摩尔折射率: 114.0557 cm^3
• 极化性: 42.71421 Å^3
• 极化表面积: 39.15 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: 0
• Log P: 2.38
• LOG S: -2.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3