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

• ChemBase编号: 508934
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c1)c1cnc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cn1)c1nc(N)c(c(c1)c1c(C)n[nH]c1C)C#N
• InChI: InChI=1S/C17H16N6O/c1-9-16(10(2)23-22-9)12-6-14(21-17(19)13(12)7-18)11-4-5-15(24-3)20-8-11/h4-6,8H,1-3H3,(H2,19,21)(H,22,23)
• InChIKey: PWKDDRKRFPGMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6'-methoxy-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.883455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9093056
• LogD (pH = 7.4): 1.9117008
• Log P: 1.9117315
• 摩尔折射率: 92.5854 cm^3
• 极化性: 36.277885 Å^3
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.41
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 3