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

• ChemBase编号: 820680
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c2cn(nc2)C)c1C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c(C)n[nH]c1C)C)c1cnn(c1)C
• InChI: InChI=1S/C16H17N7/c1-8-13(14-9(2)21-22-10(14)3)12(5-17)16(18)20-15(8)11-6-19-23(4)7-11/h6-7H,1-4H3,(H2,18,20)(H,21,22)
• InChIKey: MFOBYZQFDCTFPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9028845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6316264
• LogD (pH = 7.4): 1.6338705
• Log P: 1.6338991
• 摩尔折射率: 101.9102 cm^3
• 极化性: 34.992348 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: 2.45
• LOG S: -3.8
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 2