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

• ChemBase编号: 731052
• 分子式: C20H16ClN5O2
• 平均质量: 393.82634
• 单一同位素质量: 393.09925246
• SMILES: c1(c2c(ncn1)[nH]cc2)N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H16ClN5O2/c21-14-1-2-16(23-9-14)12-7-13-10-26(5-6-28-18(13)17(27)8-12)20-15-3-4-22-19(15)24-11-25-20/h1-4,7-9,11,27H,5-6,10H2,(H,22,24,25)
• InChIKey: NFBUEXMGQBOJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-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-(5-chloropyridin-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-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: 9.456286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2583401
• LogD (pH = 7.4): 3.5464885
• Log P: 3.7296205
• 摩尔折射率: 107.0033 cm^3
• 极化性: 41.81178 Å^3
• 极化表面积: 87.16 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.01
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 2