7-(3,6-dimethylpyrazin-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 326984
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(c2c(ncn1)[nH]cc2)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C21H20N6O2/c1-12-9-23-13(2)18(26-12)14-7-15-10-27(5-6-29-19(15)17(28)8-14)21-16-3-4-22-20(16)24-11-25-21/h3-4,7-9,11,28H,5-6,10H2,1-2H3,(H,22,24,25)
• InChIKey: ZZSXUFOGBXJCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.409313
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6997848
• LogD (pH = 7.4): 1.9870844
• Log P: 2.1706436
• 摩尔折射率: 109.2246 cm^3
• 极化性: 42.572823 Å^3
• 极化表面积: 100.05 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: 1.57
• LOG S: -3.37
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 2