2-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 458031
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: N1(c2c(CNc3c(C#N)cccn3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H19N5/c22-13-17-7-3-10-23-20(17)25-14-18-8-4-11-24-21(18)26-12-9-16-5-1-2-6-19(16)15-26/h1-8,10-11H,9,12,14-15H2,(H,23,25)
• InChIKey: IYDWOBJGBJYUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• 别名: 2-({[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.891615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9888935
• LogD (pH = 7.4): 3.6307988
• Log P: 3.652569
• 摩尔折射率: 105.25 cm^3
• 极化性: 38.393036 Å^3
• 极化表面积: 64.84 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.79
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4