4-[1-(pyrazin-2-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 734660
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(ncn(c1=O)C(Cc1nccnc1)C)sc1c2CCCCC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCCCCc1s2)Cc1nccnc1
• InChI: InChI=1S/C18H20N4OS/c1-12(9-13-10-19-7-8-20-13)22-11-21-17-16(18(22)23)14-5-3-2-4-6-15(14)24-17/h7-8,10-12H,2-6,9H2,1H3
• InChIKey: SBERSBKGAOMATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyrazin-2-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(pyrazin-2-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-methyl-2-pyrazin-2-ylethyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[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: 0
• LogD (pH = 5.5): 2.9478807
• LogD (pH = 7.4): 2.9483006
• Log P: 2.948306
• 摩尔折射率: 94.9779 cm^3
• 极化性: 35.31966 Å^3
• 极化表面积: 58.45 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: 0
• Log P: 2.39
• LOG S: -3.73
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3