4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 408345
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: c1(c2c(nc(n1)C)scc2)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cc1nc(N2CCOc3c(C2)cc(cc3O)c2cccnc2)c2c(n1)scc2
• InChI: InChI=1S/C21H18N4O2S/c1-13-23-20(17-4-8-28-21(17)24-13)25-6-7-27-19-16(12-25)9-15(10-18(19)26)14-3-2-5-22-11-14/h2-5,8-11,26H,6-7,12H2,1H3
• InChIKey: LSHWESLVHRHMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-methylthieno[2,3-d]pyrimidin-4-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9404395
• LogD (pH = 7.4): 4.09178
• Log P: 4.096671
• 摩尔折射率: 109.4485 cm^3
• 极化性: 42.6675 Å^3
• 极化表面积: 71.37 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.15
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2