2-{[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]amino}pyridine-3-carbonitrile

• ChemBase编号: 787321
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c(CNc2c(C#N)cccn2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H20N6/c1-26(13-9-18-8-2-3-10-22-18)20-17(7-5-12-24-20)15-25-19-16(14-21)6-4-11-23-19/h2-8,10-12H,9,13,15H2,1H3,(H,23,25)
• InChIKey: APSOFSXGPSOPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 2-{[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]amino}pyridine-3-carbonitrile
• 别名: 2-[({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)amino]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.891634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7471246
• LogD (pH = 7.4): 2.6830492
• Log P: 2.7134926
• 摩尔折射率: 103.9607 cm^3
• 极化性: 38.221195 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.82
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 7