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

• ChemBase编号: 377663
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(cc(nc1N)C1CCC1)c1c(OCCN(C)C)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCCN(C)C)C1CCC1
• InChI: InChI=1S/C20H24N4O/c1-24(2)10-11-25-19-9-4-3-8-15(19)16-12-18(14-6-5-7-14)23-20(22)17(16)13-21/h3-4,8-9,12,14H,5-7,10-11H2,1-2H3,(H2,22,23)
• InChIKey: UYQRUNUIYZLFPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.485386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18840112
• LogD (pH = 7.4): 1.8876523
• Log P: 3.241135
• 摩尔折射率: 100.8468 cm^3
• 极化性: 39.51588 Å^3
• 极化表面积: 75.17 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.1
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6