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

• ChemBase编号: 820508
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12c(ncn(c1=O)CC(Oc1cnccc1)C)sc1c2CCNC1
• Canonical SMILES: CC(Cn1cnc2c(c1=O)c1CCNCc1s2)Oc1cccnc1
• InChI: InChI=1S/C17H18N4O2S/c1-11(23-12-3-2-5-18-7-12)9-21-10-20-16-15(17(21)22)13-4-6-19-8-14(13)24-16/h2-3,5,7,10-11,19H,4,6,8-9H2,1H3
• InChIKey: IUTHGRKQJCMNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yloxy)propyl]-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-(pyridin-3-yloxy)propyl]-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-(pyridin-3-yloxy)propyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2116258
• LogD (pH = 7.4): 0.5817035
• Log P: 1.4684848
• 摩尔折射率: 93.2176 cm^3
• 极化性: 34.831028 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.67
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4