2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-fluorobenzamide

• ChemBase编号: 747010
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c2c(C(=O)N)c(F)ccc2)c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2cccc(c2C(=O)N)F)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H20FN5O/c1-24(2)9-8-21-15-10-13(12-6-7-22-18(12)23-15)11-4-3-5-14(19)16(11)17(20)25/h3-7,10H,8-9H2,1-2H3,(H2,20,25)(H2,21,22,23)
• InChIKey: GLQYJNFQMLEKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-fluorobenzamide
• IUPAC传统名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-fluorobenzamide
• 别名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.202191
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1846603
• LogD (pH = 7.4): 0.5322472
• Log P: 1.9482452
• 摩尔折射率: 97.8976 cm^3
• 极化性: 37.435616 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.66
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6