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

• ChemBase编号: 584022
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(c(CNc2c(C#N)cccn2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H15N5O/c1-13-6-7-16(12-22-13)24-18-15(5-3-9-21-18)11-23-17-14(10-19)4-2-8-20-17/h2-9,12H,11H2,1H3,(H,20,23)
• InChIKey: QHNGFPDEBLCZKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0558836
• LogD (pH = 7.4): 2.1920822
• Log P: 2.1941483
• 摩尔折射率: 91.5746 cm^3
• 极化性: 34.133533 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: 2.29
• LOG S: -3.73
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5