2-amino-6-(2,5-dimethoxyphenyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 783626
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2c(c(nc(c3c(ccc(c3)OC)OC)c2)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c(nc1C)CC)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H21N5O2/c1-5-18-23-11(2)19(25-18)13-9-16(24-20(22)15(13)10-21)14-8-12(26-3)6-7-17(14)27-4/h6-9H,5H2,1-4H3,(H2,22,24)(H,23,25)
• InChIKey: MTELHIIUMFFDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethoxyphenyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethoxyphenyl)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,5-dimethoxyphenyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.505183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5431914
• LogD (pH = 7.4): 2.444797
• Log P: 2.4986615
• 摩尔折射率: 103.9548 cm^3
• 极化性: 41.53612 Å^3
• 极化表面积: 109.84 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: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -5.06
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 5