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

• ChemBase编号: 839713
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2c(c(nc(c2)C(CC)(C)C)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)C(CC)(C)C)C
• InChI: InChI=1S/C18H25N5O/c1-6-18(4,5)15-9-13(14(10-19)17(20)21-15)16-11(2)22-23(7-8-24)12(16)3/h9,24H,6-8H2,1-5H3,(H2,20,21)
• InChIKey: WELQEGCWDHWHBU-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]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,1-dimethylpropyl)-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.465417
• LogD (pH = 7.4): 2.4685512
• Log P: 2.4685912
• 摩尔折射率: 107.6046 cm^3
• 极化性: 37.041443 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.83
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 5