4-(2-amino-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 426958
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-13-5-3-4-6-17(13)15-10-16-12-25(7-8-27-20(16)18(26)11-15)19-9-14(2)23-21(22)24-19/h3-6,9-11,26H,7-8,12H2,1-2H3,(H2,22,23,24)
• InChIKey: NBHUTLHBXUTALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-amino-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-amino-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.653667
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1558757
• LogD (pH = 7.4): 3.321465
• Log P: 3.8587005
• 摩尔折射率: 107.9674 cm^3
• 极化性: 40.95771 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.63
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2