4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 393040
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nc(nc(c1C)C)N(C)C)c1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-14-15(2)24-22(26(3)4)25-21(14)27-8-9-29-20-18(13-27)10-17(11-19(20)28)16-6-5-7-23-12-16/h5-7,10-12,28H,8-9,13H2,1-4H3
• InChIKey: YTTYQVWWDJLJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[2-(dimethylamino)-5,6-dimethylpyrimidin-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: 9.604252
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0150955
• LogD (pH = 7.4): 3.3983226
• Log P: 3.7051227
• 摩尔折射率: 115.5387 cm^3
• 极化性: 43.739338 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.85
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3