N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 672010
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(c2c(nc(c1)NCCN(C)C)[nH]cc2)c1c(cccc1C)C
• Canonical SMILES: CN(CCNc1cc(c2c(C)cccc2C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C19H24N4/c1-13-6-5-7-14(2)18(13)16-12-17(20-10-11-23(3)4)22-19-15(16)8-9-21-19/h5-9,12H,10-11H2,1-4H3,(H2,20,21,22)
• InChIKey: CMKVHZYONXDEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N'-[4-(2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.042236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7489529
• LogD (pH = 7.4): 2.5622435
• Log P: 3.9817457
• 摩尔折射率: 98.6852 cm^3
• 极化性: 38.599297 Å^3
• 极化表面积: 43.95 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: 3.97
• LOG S: -3.83
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5