5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 715633
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c12C(c3cnc(N(C)C)cc3)NCCc2[nH]cn1
• Canonical SMILES: CN(c1ccc(cn1)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C13H17N5/c1-18(2)11-4-3-9(7-15-11)12-13-10(5-6-14-12)16-8-17-13/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17)
• InChIKey: IPLVWBHBQBMCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-N,N-dimethylpyridin-2-amine
• 别名: N,N-dimethyl-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.94332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9348859
• LogD (pH = 7.4): 0.4189648
• Log P: 0.64704305
• 摩尔折射率: 71.9792 cm^3
• 极化性: 26.894247 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.03
• LOG S: 0.06
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2