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

• ChemBase编号: 771439
• 分子式: C15H15N7
• 平均质量: 293.3265
• 单一同位素质量: 293.13889352
• SMILES: c1(c(c(nc(c2cn(nc2)C)c1C)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1[nH]cnc1C)C)c1cnn(c1)C
• InChI: InChI=1S/C15H15N7/c1-8-12(14-9(2)18-7-19-14)11(4-16)15(17)21-13(8)10-5-20-22(3)6-10/h5-7H,1-3H3,(H2,17,21)(H,18,19)
• InChIKey: DGAABUMJAMASPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.196305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33093753
• LogD (pH = 7.4): 0.9094759
• Log P: 0.9316849
• 摩尔折射率: 95.9054 cm^3
• 极化性: 33.2274 Å^3
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.53
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 2