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

• ChemBase编号: 751700
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(cc(nc1N)C(C)C)c1c(OCCN(C)C)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCCN(C)C)C(C)C
• InChI: InChI=1S/C19H24N4O/c1-13(2)17-11-15(16(12-20)19(21)22-17)14-7-5-6-8-18(14)24-10-9-23(3)4/h5-8,11,13H,9-10H2,1-4H3,(H2,21,22)
• InChIKey: HVJVMRSZAOYDRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.499636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2067345
• LogD (pH = 7.4): 1.9067863
• Log P: 3.260292
• 摩尔折射率: 98.048 cm^3
• 极化性: 38.40843 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: 3.69
• LOG S: -3.97
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6