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

• ChemBase编号: 513575
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(c(c(nc(c1)C(C)(C)C)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)C(C)(C)C
• InChI: InChI=1S/C14H17N5/c1-8-12(18-7-17-8)9-5-11(14(2,3)4)19-13(16)10(9)6-15/h5,7H,1-4H3,(H2,16,19)(H,17,18)
• InChIKey: LFRFSACGTWPHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2806101
• LogD (pH = 7.4): 1.8655528
• Log P: 1.8882344
• 摩尔折射率: 75.4905 cm^3
• 极化性: 29.222084 Å^3
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.35
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2