4,6-dimethyl-2-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 824470
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(N2CC(C2)c2ccncc2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C16H16N4/c1-11-7-12(2)19-16(15(11)8-17)20-9-14(10-20)13-3-5-18-6-4-13/h3-7,14H,9-10H2,1-2H3
• InChIKey: GMFRMANGKOVFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[3-(4-pyridinyl)-1-azetidinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.011938
• LogD (pH = 7.4): 2.2391546
• Log P: 2.2428524
• 摩尔折射率: 79.2484 cm^3
• 极化性: 29.342165 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.7
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 2