2-amino-6-[4-(1H-imidazol-1-yl)phenyl]-4-(2-methyl-1H-imidazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 551700
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: c1(c(c2nc([nH]c2)C)cc(nc1N)c1ccc(n2cncc2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)C)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H15N7/c1-12-23-10-18(24-12)15-8-17(25-19(21)16(15)9-20)13-2-4-14(5-3-13)26-7-6-22-11-26/h2-8,10-11H,1H3,(H2,21,25)(H,23,24)
• InChIKey: WWOYCLCQNMGLLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.855943
• LogD (pH = 7.4): 2.136128
• Log P: 2.2111118
• 摩尔折射率: 109.5089 cm^3
• 极化性: 40.03364 Å^3
• 极化表面积: 109.2 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: 2.74
• LOG S: -4.29
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 3