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

• ChemBase编号: 672296
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c12c(ncn(c1=O)CCOCCC)sc1c2CCNC1
• Canonical SMILES: CCCOCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C14H19N3O2S/c1-2-6-19-7-5-17-9-16-13-12(14(17)18)10-3-4-15-8-11(10)20-13/h9,15H,2-8H2,1H3
• InChIKey: ARVVWIIQFMVCOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1544701
• LogD (pH = 7.4): 0.5719914
• Log P: 1.4578874
• 摩尔折射率: 80.7196 cm^3
• 极化性: 29.839596 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.12
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5