2-amino-4-(6-ethoxypyridin-3-yl)-6-(1-methyl-1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 551458
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c(nc(c2n(ccc2)C)cc1c1cnc(cc1)OCC)N)C#N
• Canonical SMILES: CCOc1ccc(cn1)c1cc(nc(c1C#N)N)c1cccn1C
• InChI: InChI=1S/C18H17N5O/c1-3-24-17-7-6-12(11-21-17)13-9-15(16-5-4-8-23(16)2)22-18(20)14(13)10-19/h4-9,11H,3H2,1-2H3,(H2,20,22)
• InChIKey: UDFJRTMDOUCKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-ethoxypyridin-3-yl)-6-(1-methyl-1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-ethoxypyridin-3-yl)-6-(1-methylpyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6-ethoxy-6'-(1-methyl-1H-pyrrol-2-yl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.129549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.856279
• LogD (pH = 7.4): 2.8569765
• Log P: 2.8569853
• 摩尔折射率: 93.4384 cm^3
• 极化性: 37.27178 Å^3
• 极化表面积: 89.75 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: 1
• Log P: 3.5
• LOG S: -4.78
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 4