11-[2-(piperazin-1-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 595331
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12c(ncn(c1=O)CCN1CCNCC1)sc1c2CCC1
• Canonical SMILES: O=c1n(CCN2CCNCC2)cnc2c1c1CCCc1s2
• InChI: InChI=1S/C15H20N4OS/c20-15-13-11-2-1-3-12(11)21-14(13)17-10-19(15)9-8-18-6-4-16-5-7-18/h10,16H,1-9H2
• InChIKey: NBWOWNWRCRTHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[2-(piperazin-1-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-[2-(piperazin-1-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 3-(2-piperazin-1-ylethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6049303
• LogD (pH = 7.4): -0.29062253
• Log P: 1.5176969
• 摩尔折射率: 85.6556 cm^3
• 极化性: 31.686169 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 1.08
• LOG S: -2.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3