4-{[4-(5-ethylpyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylaniline

• ChemBase编号: 366510
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(N(C)C)cc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H27N5/c1-4-16-7-10-20(23-13-16)22-21-19(24-15-25-21)11-12-27(22)14-17-5-8-18(9-6-17)26(2)3/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: PTVUXDWDHSACDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-ethylpyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylaniline
• IUPAC传统名: 4-{[4-(5-ethylpyridin-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylaniline
• 别名: (4-{[4-(5-ethylpyridin-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 12.9194765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.56671
• LogD (pH = 7.4): 3.4542618
• Log P: 3.503947
• 摩尔折射率: 110.8432 cm^3
• 极化性: 41.95586 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.03
• LOG S: -2.27
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5