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

• ChemBase编号: 584283
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1c(C)c(nc(c1C#N)N)c1cnn(c1)C)C
• InChI: InChI=1S/C18H21N7O/c1-10-15(16-11(2)23-25(5-6-26)12(16)3)14(7-19)18(20)22-17(10)13-8-21-24(4)9-13/h8-9,26H,5-6H2,1-4H3,(H2,20,22)
• InChIKey: WPYIWADREQDFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2-hydroxyethyl)-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-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-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: 15.400211
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0659372
• LogD (pH = 7.4): 1.0674539
• Log P: 1.0674732
• 摩尔折射率: 123.4185 cm^3
• 极化性: 39.201557 Å^3
• 极化表面积: 118.57 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: 1.67
• LOG S: -3.45
• 极化表面积: 118.57 Å^2
• 可自由旋转的化学键: 4