3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 499110
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c12c(sc3c2CCCC3)ncnc1N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C20H25N5S/c1-2-24-11-9-21-18(24)14-6-5-10-25(12-14)19-17-15-7-3-4-8-16(15)26-20(17)23-13-22-19/h9,11,13-14H,2-8,10,12H2,1H3
• InChIKey: RMBIFINPTVPQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6559324
• LogD (pH = 7.4): 4.4786
• Log P: 4.5911055
• 摩尔折射率: 106.8604 cm^3
• 极化性: 40.073727 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3