N,N-dimethyl-3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}aniline

• ChemBase编号: 632798
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: n1c2c([nH]c1C)cc(c1cc(N(C)C)ccc1)cn2
• Canonical SMILES: CN(c1cccc(c1)c1cnc2c(c1)[nH]c(n2)C)C
• InChI: InChI=1S/C15H16N4/c1-10-17-14-8-12(9-16-15(14)18-10)11-5-4-6-13(7-11)19(2)3/h4-9H,1-3H3,(H,16,17,18)
• InChIKey: VQZWQXLOIKVZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}aniline
• IUPAC传统名: N,N-dimethyl-3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}aniline
• 别名: N,N-dimethyl-3-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)aniline

理论计算性质

JChem

• Acid pKa: 11.018926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0855408
• LogD (pH = 7.4): 2.242705
• Log P: 2.24517
• 摩尔折射率: 78.3899 cm^3
• 极化性: 30.69728 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.35
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2