2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 548730
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c12c(N3CC4(CC3)CCNCC4)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C15H20N4S/c1-11-8-20-13-12(11)17-10-18-14(13)19-7-4-15(9-19)2-5-16-6-3-15/h8,10,16H,2-7,9H2,1H3
• InChIKey: WVYFWGDHKIRFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane
• 别名: 2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69973236
• LogD (pH = 7.4): -0.21883486
• Log P: 2.5363603
• 摩尔折射率: 83.1146 cm^3
• 极化性: 32.410557 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -2.95
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1