2-methoxy-4-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 777722
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: N1(c2c(c(ncc2)OC)C#N)CC(C1)c1ccncc1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC(C1)c1ccncc1
• InChI: InChI=1S/C15H14N4O/c1-20-15-13(8-16)14(4-7-18-15)19-9-12(10-19)11-2-5-17-6-3-11/h2-7,12H,9-10H2,1H3
• InChIKey: NRKWELFREUZANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[3-(4-pyridinyl)-1-azetidinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2519138
• LogD (pH = 7.4): 1.4372526
• Log P: 1.4403896
• 摩尔折射率: 76.0789 cm^3
• 极化性: 28.33498 Å^3
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.62
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 3