4,6-dimethyl-2-[({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase编号: 730450
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(c(cc(n1)C)C)C#N)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cccnc1Oc1ccc(nc1)C)C
• InChI: InChI=1S/C20H19N5O/c1-13-9-15(3)25-19(18(13)10-21)24-11-16-5-4-8-22-20(16)26-17-7-6-14(2)23-12-17/h4-9,12H,11H2,1-3H3,(H,24,25)
• InChIKey: HNPLZBNSIUTHOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.12923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.639488
• LogD (pH = 7.4): 2.8360436
• Log P: 2.83894
• 摩尔折射率: 101.2073 cm^3
• 极化性: 37.66228 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.72
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5