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

• ChemBase编号: 486027
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-2-23-21-24-10-15(11-25-21)13-26-6-7-28-20-18(14-26)8-17(9-19(20)27)16-4-3-5-22-12-16/h3-5,8-12,27H,2,6-7,13-14H2,1H3,(H,23,24,25)
• InChIKey: KGDVQUMQGVGENL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.602949
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.165066
• LogD (pH = 7.4): 1.9880422
• Log P: 2.020769
• 摩尔折射率: 110.2204 cm^3
• 极化性: 42.445686 Å^3
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.87
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 5