3-[2-(pyridin-3-yl)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 524001
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c12c(N3C(c4cnccc4)CCCC3)ncnc1sc1c2CCNC1
• Canonical SMILES: C1CCN(C(C1)c1cccnc1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H21N5S/c1-2-9-24(15(5-1)13-4-3-7-20-10-13)18-17-14-6-8-21-11-16(14)25-19(17)23-12-22-18/h3-4,7,10,12,15,21H,1-2,5-6,8-9,11H2
• InChIKey: PVVUDPUISLRKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyridin-3-yl)piperidin-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-(pyridin-3-yl)piperidin-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-pyridin-3-ylpiperidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.061799254
• LogD (pH = 7.4): 1.63709
• Log P: 3.1433344
• 摩尔折射率: 101.3667 cm^3
• 极化性: 38.59918 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.77
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2