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

• ChemBase编号: 710363
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c2c(ncn1)[nH]cc2)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc2c1cc[nH]2)c1cccnc1
• InChI: InChI=1S/C20H17N5O2/c26-17-9-14(13-2-1-4-21-10-13)8-15-11-25(6-7-27-18(15)17)20-16-3-5-22-19(16)23-12-24-20/h1-5,8-10,12,26H,6-7,11H2,(H,22,23,24)
• InChIKey: ICXDETDYFFQPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-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-(pyridin-3-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-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: 9.602805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2095457
• LogD (pH = 7.4): 2.5568693
• Log P: 2.7397254
• 摩尔折射率: 102.5705 cm^3
• 极化性: 39.939056 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: 1.5
• LOG S: -3.1
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 2