N,N-dimethyl-3-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]benzamide

• ChemBase编号: 513872
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c2[nH]ccc2ccc1NCc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H18N4O/c1-21(2)17(22)14-5-3-4-12(10-14)11-19-15-7-6-13-8-9-18-16(13)20-15/h3-10H,11H2,1-2H3,(H2,18,19,20)
• InChIKey: UJXHYIWZTIVATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]benzamide
• IUPAC传统名: N,N-dimethyl-3-({1H-pyrrolo[2,3-b]pyridin-6-ylamino}methyl)benzamide
• 别名: N,N-dimethyl-3-[(1H-pyrrolo[2,3-b]pyridin-6-ylamino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.505485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.664574
• LogD (pH = 7.4): 2.2912955
• Log P: 2.3114986
• 摩尔折射率: 88.9319 cm^3
• 极化性: 33.05909 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.28
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4