11-ethyl-4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 249763
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CN(CC1)CC)S)c1cc(OC)ccc1
• Canonical SMILES: CCN1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N3O2S2/c1-3-20-8-7-13-14(10-20)25-16-15(13)17(22)21(18(24)19-16)11-5-4-6-12(9-11)23-2/h4-6,9H,3,7-8,10H2,1-2H3,(H,19,24)
• InChIKey: VIOBQZDAIYBDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-ethyl-4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-ethyl-4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-ethyl-2-mercapto-3-(3-methoxyphenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD07324828
• PubChem SID: 164305673
• PubChem CID: 4962662

理论计算性质

• Acid pKa: 5.864977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9643056
• LogD (pH = 7.4): 3.2384992
• Log P: 3.3401074
• 摩尔折射率: 104.4464 cm^3
• 极化性: 38.97577 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 3.08

产品相关信息

• 纯度: 95%