2-amino-4-(1H-imidazol-4-yl)-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 461064
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(c(c2nc[nH]c2)cc(nc1N)C(CC)(C)C)C#N
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1c[nH]cn1)C#N)(C)C
• InChI: InChI=1S/C14H17N5/c1-4-14(2,3)12-5-9(11-7-17-8-18-11)10(6-15)13(16)19-12/h5,7-8H,4H2,1-3H3,(H2,16,19)(H,17,18)
• InChIKey: LWBZSZORLVXDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1H-imidazol-4-yl)-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1H-imidazol-4-yl)-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,1-dimethylpropyl)-4-(1H-imidazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.136572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2290394
• LogD (pH = 7.4): 2.656025
• Log P: 2.667282
• 摩尔折射率: 75.2505 cm^3
• 极化性: 29.313309 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.41
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 3