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

• ChemBase编号: 409302
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: c1(c(c(nc(c1)c1cnc(cc1)OC)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cn1)c1nc(N)c(c(c1)c1[nH]cnc1C)C#N
• InChI: InChI=1S/C16H14N6O/c1-9-15(21-8-20-9)11-5-13(22-16(18)12(11)6-17)10-3-4-14(23-2)19-7-10/h3-5,7-8H,1-2H3,(H2,18,22)(H,20,21)
• InChIKey: QBZAMYPBFMRXGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.181459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.608805
• LogD (pH = 7.4): 1.18733
• Log P: 1.2095174
• 摩尔折射率: 86.5806 cm^3
• 极化性: 34.51289 Å^3
• 极化表面积: 113.5 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: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.13
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 3