N-[2-(dimethylamino)ethyl]-4-(4,5,6-trimethylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 712237
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c12nc(cc(c3nc(c(c(c3)C)C)C)c1cc[nH]2)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc2[nH]ccc2c(c1)c1cc(C)c(c(n1)C)C)C
• InChI: InChI=1S/C19H25N5/c1-12-10-17(22-14(3)13(12)2)16-11-18(20-8-9-24(4)5)23-19-15(16)6-7-21-19/h6-7,10-11H,8-9H2,1-5H3,(H2,20,21,23)
• InChIKey: BRYBBJKVWCHNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-(4,5,6-trimethylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(4,5,6-trimethylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N,N-dimethyl-N'-[4-(4,5,6-trimethylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.842449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3665562
• LogD (pH = 7.4): 1.8573984
• Log P: 3.2812939
• 摩尔折射率: 100.7478 cm^3
• 极化性: 39.426 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 3.08
• LOG S: -3.18
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5