2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 744496
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(c(c2onc(c2)CC)cc(nc1N)c1cnc(cc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1onc(c1)CC)c1ccc(nc1)OC
• InChI: InChI=1S/C17H15N5O2/c1-3-11-6-15(24-22-11)12-7-14(21-17(19)13(12)8-18)10-4-5-16(23-2)20-9-10/h4-7,9H,3H2,1-2H3,(H2,19,21)
• InChIKey: FUODENAWNZROAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.855692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3929033
• LogD (pH = 7.4): 2.3930664
• Log P: 2.3930686
• 摩尔折射率: 89.6947 cm^3
• 极化性: 35.52843 Å^3
• 极化表面积: 110.85 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.22
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 4