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

• ChemBase编号: 509057
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C20H23N5OS/c1-2-14(10-21-6-1)12-26-15-4-8-25(9-5-15)19-18-16-3-7-22-11-17(16)27-20(18)24-13-23-19/h1-2,6,10,13,15,22H,3-5,7-9,11-12H2
• InChIKey: OHCFUGAFJHZTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-3-ylmethoxy)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-[4-(pyridin-3-ylmethoxy)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-[4-(pyridin-3-ylmethoxy)piperidin-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): -0.87897897
• LogD (pH = 7.4): 0.68756825
• Log P: 2.1943872
• 摩尔折射率: 108.03 cm^3
• 极化性: 41.134293 Å^3
• 极化表面积: 63.17 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: 1.55
• LOG S: -1.0
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4