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

• ChemBase编号: 593048
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)OC)N)C#N)nc([nH]c1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]c(n1)C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H17N5O/c1-10-16(15-9-21-11(2)22-15)14(8-19)18(20)23-17(10)12-4-6-13(24-3)7-5-12/h4-7,9H,1-3H3,(H2,20,23)(H,21,22)
• InChIKey: GYNMQEHVZZXJPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9281075
• LogD (pH = 7.4): 2.7618382
• Log P: 2.8036973
• 摩尔折射率: 93.0649 cm^3
• 极化性: 37.204357 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.57
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 3