2-amino-4-{4-[1-(dimethylamino)ethyl]phenyl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 842169
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c1(c(nc(cc1c1ccc(C(N(C)C)C)cc1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(N(C)C)C)c1ccc[nH]1
• InChI: InChI=1S/C20H21N5/c1-13(25(2)3)14-6-8-15(9-7-14)16-11-19(18-5-4-10-23-18)24-20(22)17(16)12-21/h4-11,13,23H,1-3H3,(H2,22,24)
• InChIKey: GYSBCBIOJAYKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{4-[1-(dimethylamino)ethyl]phenyl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{4-[1-(dimethylamino)ethyl]phenyl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{4-[1-(dimethylamino)ethyl]phenyl}-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.425665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16273995
• LogD (pH = 7.4): 1.7029135
• Log P: 3.4153593
• 摩尔折射率: 102.1348 cm^3
• 极化性: 41.026966 Å^3
• 极化表面积: 81.73 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.79
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4