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

• ChemBase编号: 622419
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c(c2n[nH]c(c2)C(C)(C)C)cc(nc1N)c1cnc(cc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1n[nH]c(c1)C(C)(C)C)c1ccc(nc1)OC
• InChI: InChI=1S/C19H20N6O/c1-19(2,3)16-8-15(24-25-16)12-7-14(23-18(21)13(12)9-20)11-5-6-17(26-4)22-10-11/h5-8,10H,1-4H3,(H2,21,23)(H,24,25)
• InChIKey: OZEHSCFGOXSRFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.22
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 3.77

JChem

• 摩尔折射率: 101.0156 cm^3
• 极化性: 40.050785 Å^3
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.326168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.43137
• LogD (pH = 7.4): 3.4317036
• Log P: 3.4317079