4-(2-aminopyrimidin-4-yl)-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 388793
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H20N6O2/c1-11-9-22-12(2)17(23-11)13-7-14-10-25(16-3-4-21-19(20)24-16)5-6-27-18(14)15(26)8-13/h3-4,7-9,26H,5-6,10H2,1-2H3,(H2,20,21,24)
• InChIKey: ITBHHCVYHANTIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.410173
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.25630823
• LogD (pH = 7.4): 1.3261431
• Log P: 1.5542797
• 摩尔折射率: 102.8319 cm^3
• 极化性: 39.16708 Å^3
• 极化表面积: 110.28 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: 6
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 2