3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 715300
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c12c(N3C(c4nonc4C)CCC3)ncnc1sc1c2CCNC1
• Canonical SMILES: Cc1nonc1C1CCCN1c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H18N6OS/c1-9-14(21-23-20-9)11-3-2-6-22(11)15-13-10-4-5-17-7-12(10)24-16(13)19-8-18-15/h8,11,17H,2-7H2,1H3
• InChIKey: OHKCEACOPYBSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1425444
• LogD (pH = 7.4): 0.3651123
• Log P: 1.8703147
• 摩尔折射率: 93.4376 cm^3
• 极化性: 34.58022 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.5
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 2