methyl 4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-3-yl}thiophene-2-carboxylate

• ChemBase编号: 707781
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1cc(sc1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C17H16N4O2S/c1-23-17(22)12-6-10(8-24-12)13-11(7-18)16(19)20-14-9-2-4-21(5-3-9)15(13)14/h6,8-9H,2-5H2,1H3,(H2,19,20)
• InChIKey: AFHMDLRWOSMLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-trien-3-yl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-trien-3-yl}thiophene-2-carboxylate
• 别名: methyl 4-(6-amino-7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-8-yl)thiophene-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4702919
• LogD (pH = 7.4): 2.4765744
• Log P: 2.4766552
• 摩尔折射率: 93.4463 cm^3
• 极化性: 35.276688 Å^3
• 极化表面积: 92.24 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: 2.96
• LOG S: -4.48
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 3