1-(4-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-one

• ChemBase编号: 579474
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c1(c2c(ccc(c2)F)C(=O)C)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2cc(F)ccc2C(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H16FN3O2/c1-10(23)12-3-2-11(18)8-14(12)15-9-16(19-6-7-22)21-17-13(15)4-5-20-17/h2-5,8-9,22H,6-7H2,1H3,(H2,19,20,21)
• InChIKey: DLWIDKVKTDQFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanone
• 别名: 1-(4-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.886328
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5902938
• LogD (pH = 7.4): 1.9393716
• Log P: 1.9465059
• 摩尔折射率: 87.4952 cm^3
• 极化性: 33.746166 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.85
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5