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

• ChemBase编号: 695661
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c(cc(nc1N)c1ncc(cc1)C)c1cc(CN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)CN(C)C)c1ccc(cn1)C
• InChI: InChI=1S/C21H21N5/c1-14-7-8-19(24-12-14)20-10-17(18(11-22)21(23)25-20)16-6-4-5-15(9-16)13-26(2)3/h4-10,12H,13H2,1-3H3,(H2,23,25)
• InChIKey: OGKLAXFICHDRNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.047413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44186607
• LogD (pH = 7.4): 2.002933
• Log P: 3.6804984
• 摩尔折射率: 105.592 cm^3
• 极化性: 42.358112 Å^3
• 极化表面积: 78.83 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.95
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 4