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

• ChemBase编号: 675814
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c2c(ccc(c2)F)C(=O)C)c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2cc(F)ccc2C(=O)C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C19H21FN4O/c1-12(25)14-5-4-13(20)10-16(14)17-11-18(21-8-9-24(2)3)23-19-15(17)6-7-22-19/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,23)
• InChIKey: KRUGBQUDYARLSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.057349764
• LogD (pH = 7.4): 1.8743727
• Log P: 2.6552525
• 摩尔折射率: 99.222 cm^3
• 极化性: 38.34546 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.22
• LOG S: -2.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6