2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 695683
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(cc(nc1N)c1ncc(cc1)C)c1cc(OCCN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCCN(C)C)c1ccc(cn1)C
• InChI: InChI=1S/C22H23N5O/c1-15-7-8-20(25-14-15)21-12-18(19(13-23)22(24)26-21)16-5-4-6-17(11-16)28-10-9-27(2)3/h4-8,11-12,14H,9-10H2,1-3H3,(H2,24,26)
• InChIKey: CYOGEQSPFLTLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-5'-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.038427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5338077
• LogD (pH = 7.4): 2.2246706
• Log P: 3.6000748
• 摩尔折射率: 111.5316 cm^3
• 极化性: 44.829247 Å^3
• 极化表面积: 88.06 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: 3.36
• LOG S: -4.05
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 6