ethyl 4-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carboxylate

• ChemBase编号: 463448
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H21N5O2S/c1-2-23-16(22)21-7-5-20(6-8-21)14-13-11-3-4-17-9-12(11)24-15(13)19-10-18-14/h10,17H,2-9H2,1H3
• InChIKey: CNEIJKRSOQMNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2366412
• LogD (pH = 7.4): 0.2706541
• Log P: 1.7765135
• 摩尔折射率: 93.7923 cm^3
• 极化性: 35.533524 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.8
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3