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

• ChemBase编号: 691151
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)OC1CCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H20N6OS/c1-5-20-18(21-6-1)25-12-3-8-24(9-4-12)16-15-13-2-7-19-10-14(13)26-17(15)23-11-22-16/h1,5-6,11-12,19H,2-4,7-10H2
• InChIKey: XZSQFITVBSAABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyrimidin-2-yloxy)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-(pyrimidin-2-yloxy)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-(pyrimidin-2-yloxy)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.87934005
• LogD (pH = 7.4): 0.6278936
• Log P: 2.1338873
• 摩尔折射率: 101.6933 cm^3
• 极化性: 38.415855 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.38
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 3