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

• ChemBase编号: 515890
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(c2nc(c(c(c3c(nn(c3)CCO)C)c2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1cn(nc1C)C)C
• InChI: InChI=1S/C17H19N7O/c1-10-14(9-24(22-10)4-5-25)12-6-16(20-17(19)13(12)7-18)15-8-23(3)21-11(15)2/h6,8-9,25H,4-5H2,1-3H3,(H2,19,20)
• InChIKey: JILMLLYAOWNMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4850234
• LogD (pH = 7.4): 0.4858501
• Log P: 0.48586065
• 摩尔折射率: 117.8191 cm^3
• 极化性: 37.43735 Å^3
• 极化表面积: 118.57 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 118.57 Å^2
• 可自由旋转的化学键: 4