2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(furan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 415381
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(cc(nc1N)c1occc1)c1cc(OCCN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCCN(C)C)c1ccco1
• InChI: InChI=1S/C20H20N4O2/c1-24(2)8-10-25-15-6-3-5-14(11-15)16-12-18(19-7-4-9-26-19)23-20(22)17(16)13-21/h3-7,9,11-12H,8,10H2,1-2H3,(H2,22,23)
• InChIKey: NOJWAMWUNNINLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(furan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.96096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.084589206
• LogD (pH = 7.4): 1.603364
• Log P: 2.978722
• 摩尔折射率: 101.4102 cm^3
• 极化性: 40.792145 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.04
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 6