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

• ChemBase编号: 659572
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2c(c(nc(c2C)c2ncccc2)N)C#N)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1c(C#N)c(N)nc(c1C)c1ccccn1
• InChI: InChI=1S/C19H20N6/c1-3-4-8-16-23-11-15(24-16)17-12(2)18(14-7-5-6-9-22-14)25-19(21)13(17)10-20/h5-7,9,11H,3-4,8H2,1-2H3,(H2,21,25)(H,23,24)
• InChIKey: RWOCOCYZBPNFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(2-butyl-1H-imidazol-4-yl)-3-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.503739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9522238
• LogD (pH = 7.4): 3.6894243
• Log P: 3.7192197
• 摩尔折射率: 97.9017 cm^3
• 极化性: 39.339634 Å^3
• 极化表面积: 104.27 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: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.03
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 5