3-(4-methanesulfonyl-1,4-diazepan-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 684895
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: CS(=O)(=O)N1CCCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H21N5O2S2/c1-24(21,22)20-6-2-5-19(7-8-20)14-13-11-3-4-16-9-12(11)23-15(13)18-10-17-14/h10,16H,2-9H2,1H3
• InChIKey: HCFXIUAHXBWGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonyl-1,4-diazepan-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-(4-methanesulfonyl-1,4-diazepan-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-[4-(methylsulfonyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6577733
• LogD (pH = 7.4): -1.1505141
• Log P: 0.35541293
• 摩尔折射率: 95.8865 cm^3
• 极化性: 37.115273 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.38
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1