4,6-dimethyl-2-({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 349370
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c(c(cc(n1)C)C)C#N)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1NC(c1cnc(nc1C)c1ccncc1)C)C
• InChI: InChI=1S/C20H20N6/c1-12-9-13(2)24-20(17(12)10-21)26-15(4)18-11-23-19(25-14(18)3)16-5-7-22-8-6-16/h5-9,11,15H,1-4H3,(H,24,26)
• InChIKey: PJYPIZOPRJGJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}amino)pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.60685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9428325
• LogD (pH = 7.4): 3.0038946
• Log P: 3.0047271
• 摩尔折射率: 113.3041 cm^3
• 极化性: 38.56405 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.78
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4