N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 779447
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H17N7OS/c1-2-6-20-12(3-1)16-24-14(26-25-16)5-8-21-17-15-11-4-7-19-9-13(11)27-18(15)23-10-22-17/h1-3,6,10,19H,4-5,7-9H2,(H,21,22,23)
• InChIKey: IODOIZXUSLMSCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.987371
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5878428
• LogD (pH = 7.4): 0.9864495
• Log P: 2.4973
• 摩尔折射率: 115.0013 cm^3
• 极化性: 39.148064 Å^3
• 极化表面积: 101.65 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: 7
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.26
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5